#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017622.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_9017622
loop_
_publ_author_name
'Biagioni, C.'
'Orlandi, P.'
'Nestola, F.'
'Bianchin, S.'
_publ_section_title
;
 Oxycalcioromeite, Ca2Sb2O6O, from Buca della Vena mine, Apuan Alps,
 Tuscany, Italy: a new member of the pyrochlore supergroup
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              3027
_journal_page_last               3037
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source
'Buca della Vena mine, Apuan Alps, Tuscany, Italy'
_chemical_formula_sum
'Al0.024 Ca1.076 F0.278 Fe0.338 Mn0.004 Na0.12 O6.682 Sb2.068 Sn0.008 Ti0.194 V0.04'
_chemical_name_mineral           Oxycalcioromeite
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_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                   10.3042
_cell_length_b                   10.3042
_cell_length_c                   10.3042
_cell_volume                     1094.064
_database_code_amcsd             0019994
_exptl_crystal_density_diffrn    5.365
_cod_data_source_file            inputs/fixed/downloads/18/18529.cif
_cod_data_source_block           18529
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum
'Ca1.076 Fe.338 Sb2.068 Na.12 Mn.004 Ti.194 V.04 Al.024 Sn.008 O6.682 F.278'
_cod_database_code               9017622
loop_
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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
CaA 0.50000 0.50000 0.50000 0.26800 0.02140 Ca 0
Fe2+A 0.50000 0.50000 0.50000 0.08500 0.02140 Fe 0
Sb3+A 0.50000 0.50000 0.50000 0.08300 0.02140 Sb 0
NaA 0.50000 0.50000 0.50000 0.03000 0.02140 Na 0
MnA 0.50000 0.50000 0.50000 0.00200 0.02140 Mn 0
CaA* 0.48200 0.48200 0.54400 0.04500 0.02140 Ca 0
Fe2+A* 0.48200 0.48200 0.54400 0.01400 0.02140 Fe 0
Sb3+A* 0.48200 0.48200 0.54400 0.01400 0.02140 Sb 0
NaA* 0.48200 0.48200 0.54400 0.00500 0.02140 Na 0
Sb5+B 0.00000 0.00000 0.00000 0.86700 0.00530 Sb 0
TiB 0.00000 0.00000 0.00000 0.09700 0.00530 Ti 0
VB 0.00000 0.00000 0.00000 0.02000 0.00530 V 0
AlB 0.00000 0.00000 0.00000 0.01200 0.00530 Al 0
SnB 0.00000 0.00000 0.00000 0.00400 0.00530 Sn 0
O1 0.32410 0.12500 0.12500 1.00000 0.01040 O 0
O2 0.37500 0.37500 0.37500 0.68200 0.01900 O 0
F2 0.37500 0.37500 0.37500 0.27800 0.01900 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
;
2023-05-23T09:23:24+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
;
2024-08-02T12:21:57+03:00
;Changed the following '_atom_site_aniso_label' values:
'CaA'' -> 'CaA*'
'Fe2+A'' -> 'Fe2+A*'
'Sb3+A'' -> 'Sb3+A*'
'NaA'' -> 'NaA*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019994
