#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004473.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9004473 loop_ _publ_author_name 'Hawthorne, F. C.' 'Cooper, M. A.' 'Taylor, M. C.' _publ_section_title ; Refinement of the crystal structure of tadzhikite Locality: Dara-i-Pioz, Tadzhikistan ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 817 _journal_page_last 822 _journal_volume 36 _journal_year 1998 _chemical_formula_sum ;Al0.07 B4 Ca4 Ce8 Dy4 Er4 Fe0.3 Gd4 H12 La8 Mn0.04 Na2 Nd8 O38 Pr4 Si4 Sm4 Ti0.56 Y2 ; _chemical_name_mineral Tadzhikite-(Ce) _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2ya' _symmetry_space_group_name_H-M 'P 1 2/a 1' _cell_angle_alpha 90 _cell_angle_beta 111.39 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 19.058 _cell_length_b 4.729 _cell_length_c 10.321 _cell_volume 866.112 _exptl_crystal_density_diffrn 29.551 _cod_error_flag errors _cod_error_source upstream _cod_error_description ; Some coordinates seem to be significantly different from the ones, given in the original publication, for example, atoms O12 and O13. Moreover, most of the atoms have occupancies >> 1. Unit cell contains a void (R = 5 angstroms), which also seems suspicious. Andrius Merkys 2015-12-08 ; _cod_original_formula_sum ;Si4 Ti.56 Fe.3 Al.07 Mn.04 B4 Ca4 (Y2 Na2) (Ce8 Nd8 La8 Dy4 Pr4 Gd4 Sm4 Er4) (O38 H12) ; _cod_database_code 9004473 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,y,-z 1/2+x,-y,z -x,-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.01900 0.02800 0.01300 0.00000 0.00600 0.00000 Si2 0.01900 0.02700 0.01200 0.00100 0.00600 0.00000 Ti 0.01900 0.03000 0.01400 0.00100 0.00200 -0.00300 Fe 0.01900 0.03000 0.01400 0.00100 0.00200 -0.00300 Al 0.01900 0.03000 0.01400 0.00100 0.00200 -0.00300 Mn 0.01900 0.03000 0.01400 0.00100 0.00200 -0.00300 B1 0.01500 0.02700 0.00900 0.00200 0.00400 0.00100 B2 0.01700 0.02200 0.00800 0.00100 0.00500 0.00400 Ca1 0.02200 0.02900 0.01100 0.00000 0.00700 0.00100 Ca2 0.01700 0.03000 0.01300 0.00000 0.00700 -0.00100 Y2 0.01700 0.03000 0.01300 0.00000 0.00700 -0.00100 Na2 0.01700 0.03000 0.01300 0.00000 0.00700 -0.00100 O1 0.03000 0.03200 0.01600 0.00500 0.00900 0.00200 OH1 0.03000 0.03200 0.01600 0.00500 0.00900 0.00200 O2 0.02400 0.03400 0.02000 0.00000 0.00600 0.00200 O3 0.02900 0.03600 0.02000 0.01000 0.00500 -0.00100 OH3 0.02900 0.03600 0.02000 0.01000 0.00500 -0.00100 O4 0.02900 0.03200 0.02100 -0.00100 0.01300 0.00200 OH4 0.02900 0.03200 0.02100 -0.00100 0.01300 0.00200 O5 0.03200 0.04300 0.01900 0.00700 0.01100 0.00300 O6 0.02900 0.03600 0.01900 0.00200 0.01100 0.00200 O7 0.02200 0.03700 0.01700 -0.00400 0.00600 0.00000 OH7 0.02200 0.03700 0.01700 -0.00400 0.00600 0.00000 O8 0.03600 0.03500 0.01400 0.00200 0.00400 0.00200 OH8 0.03600 0.03500 0.01400 0.00200 0.00400 0.00200 O9 0.02500 0.03700 0.02800 -0.00400 0.01300 -0.00500 O10 0.02200 0.03800 0.02000 0.00200 0.00700 0.00300 O11 0.02800 0.03800 0.01800 -0.01000 0.00800 -0.00100 OH11 0.02800 0.03800 0.01800 -0.01000 0.00800 -0.00100 O12 0.03700 0.03800 0.01000 0.00000 0.00800 0.00000 O13 0.02500 0.03200 0.02400 0.00000 0.01000 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Si1 0.10200 5.48400 7.64800 1.00000 0.02000 Si2 0.38700 0.49600 3.83600 5.00000 0.02000 Ti 0.00000 0.00000 0.00000 0.56000 0.02200 Fe 0.00000 0.00000 0.00000 0.30000 0.02200 Al 0.00000 0.00000 0.00000 0.07000 0.02200 Mn 0.00000 0.00000 0.00000 0.04000 0.02200 B1 0.17200 4.52300 8.45100 5.00000 0.01700 B2 0.24600 5.45800 2.86500 1.00000 0.01500 Ca1 0.25200 1.00100 1.34000 2.00000 0.02100 Ca2 0.34400 3.96100 5.07000 3.43000 0.02000 Y2 0.34400 3.96100 5.07000 3.45000 0.02000 Na2 0.34400 3.96100 5.07000 3.12000 0.02000 Ce1 0.03800 5.01400 7.35900 3.18000 0.01100 Nd1 0.03800 5.01400 7.35900 3.09000 0.01100 La1 0.03800 5.01400 7.35900 3.04000 0.01100 Dy1 0.03800 5.01400 7.35900 3.03000 0.01100 Pr1 0.03800 5.01400 7.35900 3.02000 0.01100 Gd1 0.03800 5.01400 7.35900 3.02000 0.01100 Sm1 0.03800 5.01400 7.35900 3.02000 0.01100 Er1 0.03800 5.01400 7.35900 3.01000 0.01100 Ce2 -0.04700 5.08000 9.63600 9.03000 0.01100 Nd2 -0.04700 5.08000 9.63600 9.02000 0.01100 La2 -0.04700 5.08000 9.63600 9.01000 0.01100 Ce3 0.03700 1.12200 5.35800 5.03000 0.01100 Nd3 0.03700 1.12200 5.35800 5.01000 0.01100 La3 0.03700 1.12200 5.35800 5.01000 0.01100 Ce4 0.04700 4.02300 0.36200 8.17000 0.01100 Nd4 0.04700 4.02300 0.36200 8.08000 0.01100 La4 0.04700 4.02300 0.36200 8.04000 0.01100 Dy4 0.04700 4.02300 0.36200 8.03000 0.01100 Pr4 0.04700 4.02300 0.36200 8.02000 0.01100 Gd4 0.04700 4.02300 0.36200 8.02000 0.01100 Sm4 0.04700 4.02300 0.36200 8.02000 0.01100 Er4 0.04700 4.02300 0.36200 8.01000 0.01100 O1 0.45600 7.25200 5.43400 1.20000 0.02600 O-H1 0.45600 7.25200 5.43400 1.80000 0.02600 O2 0.32200 6.31500 5.24300 1.00000 0.02700 O3 0.07100 9.70000 2.73200 9.35000 0.03000 O-H3 0.07100 9.70000 2.73200 9.65000 0.03000 O4 0.13200 9.66600 0.54100 6.80000 0.02600 O-H4 0.13200 9.66600 0.54100 6.20000 0.02600 O5 0.46100 9.19600 4.13000 8.00000 0.03100 O6 0.25300 7.75400 5.13900 8.00000 0.02700 O7 0.16700 3.22800 8.44700 3.35000 0.02600 O-H7 0.16700 3.22800 8.44700 3.65000 0.02600 O8 0.13300 0.67100 3.30900 6.65000 0.03000 O-H8 0.13300 0.67100 3.30900 6.35000 0.03000 O9 0.31200 5.32800 6.83900 2.00000 0.02900 O10 0.08600 4.72900 4.04300 1.00000 0.02700 O11 0.05300 8.25700 8.15800 4.65000 0.02800 O-H11 0.05300 8.25700 8.15800 4.35000 0.02800 O12 0.20000 5.33100 5.00000 1.00000 0.02900 O13 0.20000 5.64900 4.00000 5.00000 0.02700