#------------------------------------------------------------------------------ #$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $ #$Revision: 283850 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/97/9009706.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_9009706 loop_ _publ_author_name 'Catti, M.' 'Ferraris, G.' 'Ivaldi, G.' _publ_section_title ; Refinement of the crystal structure of anapaite, Ca2Fe(PO4)2*4H2O: hydrogen bonding and relationships with the bihydrated phase ; _journal_name_full 'Bulletin de Mineralogie' _journal_page_first 314 _journal_page_last 318 _journal_volume 102 _journal_year 1979 _chemical_formula_sum 'Ca2 Fe H8 O12 P2' _chemical_name_mineral Anapaite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.64 _cell_angle_beta 104.24 _cell_angle_gamma 70.76 _cell_formula_units_Z 1 _cell_length_a 6.447 _cell_length_b 6.816 _cell_length_c 5.898 _cell_volume 235.108 _database_code_amcsd 0012067 _exptl_crystal_density_diffrn 2.811 _cod_original_formula_sum 'Ca2 Fe P2 O12 H8' _cod_database_code 9009706 loop_ _symmetry_equiv_pos_as_xyz 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 Ca 0.00898 0.00682 0.00898 0.00000 0.00189 -0.00227 Fe 0.00670 0.00975 0.01114 0.00050 0.00315 -0.00163 P 0.00531 0.00569 0.00760 0.00050 0.00189 -0.00163 O1 0.00632 0.00987 0.01088 0.00151 0.00228 -0.00049 O2 0.01127 0.00783 0.01292 -0.00025 0.00266 -0.00505 O3 0.00620 0.01126 0.01075 -0.00353 0.00290 -0.00176 O4 0.01051 0.00771 0.01152 0.00303 0.00252 -0.00278 Ow1 0.00822 0.01303 0.01342 0.00114 0.00353 -0.00341 Ow2 0.01012 0.01214 0.01303 0.00214 0.00139 -0.00214 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_type_symbol _atom_site_attached_hydrogens Ca 0.34280 0.20937 0.70749 ? Ca 0 Fe 0.00000 0.00000 0.00000 ? Fe 0 P 0.43302 0.71811 0.77170 ? P 0 O1 0.68060 0.62550 0.88440 ? O 0 O2 0.31210 0.55140 0.67890 ? O 0 O3 0.32740 0.87450 0.97420 ? O 0 O4 0.40820 0.84670 0.57390 ? O 0 Ow1 0.09810 0.21960 0.30980 ? O 0 Ow2 -0.04980 0.23510 -0.23560 ? O 0 H1 -0.02200 0.31700 0.33000 0.05193 H 0 H2 0.17700 0.26300 0.23900 0.07219 H 0 H3 -0.13700 0.19200 -0.35500 0.03800 H 0 H4 -0.14000 0.35200 -0.18700 0.05953 H 0 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius ; 2023-05-18T08:43:03+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0012067