#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009845.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_9009845
loop_
_publ_author_name
'Ercit, T. S.'
'Cerny, P.'
'Hawthorne, F. C.'
_publ_section_title
;
 Cesstibtantite - a geologic introduction to the inverse pyrochlores
 Loclity: Tanco pegmatite, Manitoba, Canada
 Sample: SMP 6
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              235
_journal_page_last               255
_journal_paper_doi               10.1007/BF01163101
_journal_volume                  48
_journal_year                    1993
_chemical_formula_sum
;Bi0.02 Ca0.06 Cs0.22 F0.385 H0.385 K0.01 Na0.45 Nb0.05 O6.165 Pb0.14 Sb0.39
 Ta1.95
;
_chemical_name_mineral           Cesstibtantite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.496
_cell_length_b                   10.496
_cell_length_c                   10.496
_cell_volume                     1156.303
_database_code_amcsd             0014637
_exptl_crystal_density_diffrn    6.744
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum
'Na.45 Sb.39 Pb.14 Ca.06 Bi.02 (Ta1.95 Nb.05) O6.165 F.385 Cs.22 K.01 H.385'
_cod_database_code               9009845
loop_
_space_group_symop_operation_xyz
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1/4+z,1/2-x,3/4+y
1/4+z,-x,1/4+y
3/4-y,1/2+z,1/4-x
3/4-y,+z,3/4-x
1/4-y,1/2+z,3/4-x
1/4-y,+z,1/4-x
3/4+x,1/2-y,1/4+z
3/4+x,-y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,-y,1/4+z
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3/4-z,+x,3/4-y
1/4-z,1/2+x,3/4-y
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1/4+y,1/2-z,3/4+x
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3/4-x,1/4-z,1/2+y
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3/4+z,3/4+y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
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3/4-y,3/4-x,z
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1/2-y,-z,1/2-x
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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
NaA 0.51300 0.51300 0.47100 0.03750 0.01500 Na 0
Sb3+A 0.51300 0.51300 0.47100 0.03250 0.01500 Sb 0
PbA 0.51300 0.51300 0.47100 0.01170 0.01500 Pb 0
CaA 0.51300 0.51300 0.47100 0.00500 0.01500 Ca 0
Bi3+A 0.51300 0.51300 0.47100 0.00170 0.01500 Bi 0
TaB 0.00000 0.00000 0.00000 0.97500 ? Ta 0
NbB 0.00000 0.00000 0.00000 0.02500 ? Nb 0
Oo 0.31100 0.12500 0.12500 0.96330 ? O 0
O-Ho 0.31100 0.12500 0.12500 0.01830 ? O 1
Fo 0.31100 0.12500 0.12500 0.01830 ? F 0
Csphi 0.37500 0.37500 0.37500 0.22000 0.03700 Cs 0
Kphi 0.37500 0.37500 0.37500 0.01000 0.03700 K 0
O-Hphi 0.37500 0.37500 0.37500 0.27500 0.03700 O 1
Fphi 0.37500 0.37500 0.37500 0.27500 0.03700 F 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
;
2023-05-23T09:20:01+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
;
2024-08-02T12:21:25+03:00
;Changed the following '_atom_site_aniso_label' values:
'OHo' -> 'O-Ho'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014637
