#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010773.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_9010773
loop_
_publ_author_name
'Krause, W.'
'Bernhardt, N. J.'
'Effenberger, H.'
_publ_section_title
;
 Schlegelite, Bi7O4(MoO4)2(AsO4)3, a new mineral from Schneeberg, Saxony,
 Germany
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              803
_journal_page_last               811
_journal_paper_doi               10.1127/0935-1221/2006/0018-0803
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source
'Pucher Richtschacht, Schneeberg, Saxony, Germany'
_chemical_formula_sum            'As3 Bi7 Mo1.78 O24 P0.16 V0.06'
_chemical_name_mineral           Schlegelite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.299
_cell_length_b                   16.133
_cell_length_c                   23.948
_cell_volume                     2047.285
_database_code_amcsd             0007187
_exptl_crystal_density_diffrn    7.301
_cod_original_formula_sum        'Bi7 (Mo1.78 P.16 V.06) As3 O24'
_cod_database_code               9010773
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,-z
1/2-x,-y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Bi1 0.25000 0.00000 0.82100 1.00000 0.02590 Bi 0
Bi2 0.20136 0.17526 0.31301 1.00000 0.02380 Bi 0
Bi3 0.30289 0.16056 0.56105 1.00000 0.02130 Bi 0
Bi4 0.25882 0.32375 0.44420 1.00000 0.02140 Bi 0
Mo1 0.25000 0.00000 0.07488 0.89000 0.01720 Mo 0
PMo1 0.25000 0.00000 0.07488 0.08000 0.01720 P 0
VMo1 0.25000 0.00000 0.07488 0.03000 0.01720 V 0
Mo2 0.25000 0.00000 0.67760 0.89000 0.01900 Mo 0
PMo2 0.25000 0.00000 0.67760 0.08000 0.01900 P 0
VMo2 0.25000 0.00000 0.67760 0.03000 0.01900 V 0
As3 0.25000 0.00000 0.42911 1.00000 0.01650 As 0
As4 0.25090 0.16929 0.17204 1.00000 0.01790 As 0
O11 0.14600 -0.07850 0.03120 1.00000 0.03000 O 0
O12 -0.02500 0.04810 0.10720 1.00000 0.02500 O 0
O21 0.02900 0.03830 0.72510 1.00000 0.02500 O 0
O22 0.40000 0.10080 0.65530 1.00000 0.02300 O 0
O31 0.02500 -0.04730 0.38990 1.00000 0.03100 O 0
O32 0.38300 -0.07430 0.46950 1.00000 0.02400 O 0
O41 0.42000 0.23370 0.21390 1.00000 0.02600 O 0
O42 0.45200 0.10130 0.14380 1.00000 0.03200 O 0
O43 0.04700 0.12610 0.21660 1.00000 0.03100 O 0
O44 0.10200 0.22490 0.12310 1.00000 0.02200 O 0
O1 0.49500 0.24810 0.49800 1.00000 0.02100 O 0
O2 0.11600 0.22310 0.39720 1.00000 0.02200 O 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
;
2023-05-23T09:23:05+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 0007187
