#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/42/9004291.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_9004291
loop_
_publ_author_name
'Effenberger, H.'
'Krause, W.'
'Belendorff, K.'
'Bernhardt, H. J.'
'Medenbach, O.'
'Hybler, J.'
'Petricek, V.'
_publ_section_title
;
 Revision of the crystal structure of mrazekite, Bi2Cu3(OH)2O2(PO4)2.2H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              365
_journal_page_last               372
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'Bi2 Cu3 H6 O14 P2'
_chemical_name_mineral           Mrazekite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.57
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.065
_cell_length_b                   6.340
_cell_length_c                   21.239
_cell_volume                     1195.847
_database_code_amcsd             0005364
_exptl_crystal_density_diffrn    5.002
_cod_original_formula_sum        'Bi2 Cu3 P2 O14 H6'
_cod_database_code               9004291
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Bi1 0.36464 0.25135 0.04570 Bi 0
Bi2 0.38662 0.19971 0.20523 Bi 0
Cu1 0.00000 0.00000 0.00000 Cu 0
Cu2 0.00000 0.50000 0.00000 Cu 0
Cu3 0.37190 0.72510 0.12510 Cu 0
Cu4 0.74610 0.45320 0.24690 Cu 0
P1 0.72370 0.26880 0.02810 P 0
P2 0.02840 0.21920 0.22260 P 0
O11 0.63100 0.24700 0.08030 O 0
O12 0.80900 0.06400 0.02240 O 0
O13 0.61000 0.31500 -0.03450 O 0
O14 0.83200 0.46000 0.04170 O 0
O21 0.11500 0.18900 0.16900 O 0
O22 -0.05600 0.01300 0.22990 O 0
O23 -0.08100 0.40700 0.20860 O 0
O24 0.14700 0.26700 0.28470 O 0
Oo1 0.37800 0.02500 0.12000 O 0
Oo2 0.37200 0.42500 0.13070 O 0
O-H1 0.65200 0.19500 0.20680 O 1
O-H2 0.09900 0.25400 0.04360 O 1
Wat1 0.06500 0.76900 0.10500 O 2
Wat2 0.68500 0.73500 0.14030 O 2
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
;
2023-05-18T08:40:52+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:33+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005364
