#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014241.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_9014241
loop_
_publ_author_name
'Ben Chaabane, T.'
'Smiri-Dogguy L'
'Laligant, Y.'
'Le Bail, A.'
_publ_section_title
;
 Structure of Na2Ca(HPO4)2 determined ab initio from conventional
 powder diffraction data
 _cod_database_code 1000140
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              937
_journal_page_last               946
_journal_volume                  34
_journal_year                    1997
_chemical_formula_sum            'Ca Na2 O8 P2'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.782
_cell_angle_gamma                90
_cell_length_a                   9.0652
_cell_length_b                   7.1468
_cell_length_c                   5.4700
_cell_formula_units_Z            2
_cell_volume                     350.231
_database_code_amcsd             0012610
_exptl_crystal_density_diffrn    2.617
_cod_duplicate_entry             1000140
_cod_original_formula_sum        'Ca P2 Na2 O8'
_cod_database_code               9014241
_amcsd_formula_title             Na2Ca(HPO4)2
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.23310 0.00000 0.19700
P1 0.42550 0.21190 0.75760
P2 0.03610 0.85370 0.69010
Na1 0.24270 0.49200 0.05490
Na2 0.38430 0.73460 0.67960
O1 0.06750 0.85280 0.42330
O2 0.40200 0.19800 0.02880
O3 0.33510 0.39380 0.65350
O4 0.36810 0.05260 0.60420
O5 0.59160 0.25350 0.75430
O6 0.15640 0.74480 0.86380
O7 0.87630 0.79320 0.69900
O8 0.95260 0.56000 0.18980
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012610
