#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004473.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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'
_[local]_cod_chemical_formula_sum_orig
'Si4 Ti.56 Fe.3 Al.07 Mn.04 B4 Ca4 (Y2 Na2) (Ce8 Nd8 La8 Dy4 Pr4 Gd4 Sm4 Er4) (O38 H12)'
_chemical_name_mineral           Tadzhikite-(Y)
_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_length_a                   19.058
_cell_length_b                   4.729
_cell_length_c                   10.321
_cell_volume                     866.112
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_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
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