#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017245.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_9017245
loop_
_publ_author_name
'Mills, S. J.'
'Kampf, A. R.'
'Christy, A. G.'
'Housley, R. M.'
'Thorne, B.'
'Chen, Y. S.'
'Steele, I. M.'
_publ_section_title
;
 Favreauite, a new selenite mineral from the El Dragon mine, Bolivia
 Note: T = 100 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              771
_journal_page_last               781
_journal_volume                  26
_journal_year                    2014
_chemical_compound_source        'El Dragon mine, Potosi Department, Bolivia'
_chemical_formula_sum            'Bi0.9 Ca0.17 Cu5.81 H3 O18 Pb0.95 Se4'
_chemical_name_mineral           Favreauite
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.860
_cell_length_b                   9.860
_cell_length_c                   9.700
_cell_volume                     943.030
_database_code_amcsd             0020444
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    4.817
_cod_data_source_file            inputs/fixed/downloads/08/08614.cif
_cod_data_source_block           08614
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'Pb.95 Ca.17 Bi.9 Cu5.81 Se4 O18 H3'
_cod_database_code               9017245
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+y,-x,-z
1/2-y,x,z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-y,1/2+x,-z
y,1/2-x,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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.75000 0.25000 1.00000 0.95000 0.01474 Pb 0
Ca1 0.75000 0.25000 1.00000 0.17000 0.01474 Ca 0
Bi2 0.75000 0.75000 0.51701 0.90000 0.00427 Bi 0
Cu1 0.50000 0.50000 0.50000 0.96830 0.00960 Cu 0
Cu2 0.73943 0.51655 0.27943 0.96830 0.01080 Cu 0
Se 0.56624 0.53945 0.82772 1.00000 0.00979 Se 0
O1 0.60970 0.62150 0.38590 1.00000 0.00710 O 0
O2 0.39740 0.56560 0.84470 1.00000 0.01920 O 0
O3 0.60100 0.56670 0.66050 1.00000 0.02530 O 0
O4 0.57870 0.36610 0.84190 1.00000 0.01830 O 0
Wat5 0.25000 0.25000 0.89790 1.00000 0.03000 O 2
O-H6 0.67810 0.33670 0.43650 0.20000 0.06300 O 1
O-H7 0.75000 0.25000 0.50000 0.20000 0.03300 O 1
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
;
2023-05-21T08:55:05+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 0020444
