#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017837.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_9017837
loop_
_publ_author_name
'Krivovichev, S. V.'
'Chernyatieva, A. Y.'
'Britvin, S. N.'
'Yakovenchuk, V. N.'
'Krivovichev, V. G.'
_publ_section_title
;
 Refinement of the crystal structure of bonshtedtite Na3Fe(PO4)(CO3)
;
_journal_name_full
'Zapiski Rossiiskogo Mineralogicheskogo Obshchetstva'
_journal_page_first              46
_journal_page_last               54
_journal_volume                  142
_journal_year                    2013
_chemical_compound_source        'Khibiny Massif, Kola Peninsula, Russia'
_chemical_formula_sum            'C Fe Na3 O7 P'
_chemical_name_mineral           Bonshtedtite
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.554
_cell_angle_gamma                90
_cell_length_a                   5.137
_cell_length_b                   6.644
_cell_length_c                   8.908
_cell_formula_units_Z            2
_cell_volume                     304.018
_database_code_amcsd             0020683
_exptl_crystal_density_diffrn    3.056
_cod_data_source_file            inputs/fixed/downloads/20/20427.cif
_cod_data_source_block           20427
_cod_original_formula_sum        'Na3 Fe P C O7'
_cod_database_code               9017837
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.24950 -0.00370 0.76330 0.01530
Na2 0.26520 0.25000 0.41810 0.02200
Fe 0.72090 0.25000 0.85560 0.01500
P 0.20410 0.25000 0.08520 0.01010
C 0.77000 0.25000 0.56200 0.00930
O1 0.90800 0.25000 0.05950 0.01250
O2 0.97470 0.25000 0.64520 0.01510
O3 0.54550 0.25000 0.62620 0.01430
O4 0.33990 0.25000 0.93340 0.01170
O5 0.72080 -0.06460 0.82040 0.01280
O6 0.21380 -0.25000 0.58090 0.01750
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020683
