#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000140
loop_
_publ_author_name
'Ben Chaabane, T'
'Smiri-Dogguy, L'
'Laligant, Y'
'Le Bail, A'
_publ_section_title
;
Structure of Na2 Ca (H P O4)2 determined ab initio from conventional
powder diffraction data
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              937
_journal_page_last               946
_journal_volume                  34
_journal_year                    1997
_chemical_formula_structural     'Na2 Ca (H P O4)2'
_chemical_formula_sum            'Ca H2 Na2 O8 P2'
_chemical_name_systematic        'Disodium calcium bis(hydrogenphosphate(V))'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0652(3)
_cell_length_b                   7.1468(2)
_cell_length_c                   5.4700(2)
_cell_volume                     350.2
_refine_ls_R_factor_all          0.041
_cod_original_formula_sum        'H2 Ca Na2 O8 P2'
_cod_database_code               1000140
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 a 0.2331(3) 0. 0.1970(5) 1. 0 d
P1 P5+ 2 a 0.4255(4) 0.2119(6) 0.7576(7) 1. 0 d
P2 P5+ 2 a 0.0361(4) 0.8537(6) 0.6901(7) 1. 0 d
Na1 Na1+ 2 a 0.2427(5) 0.4920(8) 0.0549(8) 1. 0 d
Na2 Na1+ 2 a 0.3843(5) 0.7346(7) 0.6796(10) 1. 0 d
O1 O2- 2 a 0.0675(9) 0.8528(12) 0.4233(16) 1. 0 d
O2 O2- 2 a 0.4020(8) 0.1980(11) 0.0288(15) 1. 0 d
O3 O2- 2 a 0.3351(7) 0.3938(13) 0.6535(14) 1. 0 d
O4 O2- 2 a 0.3681(8) 0.0526(11) 0.6042(12) 1. 0 d
O5 O2- 2 a 0.5916(9) 0.2535(12) 0.7543(15) 1. 0 d
O6 O2- 2 a 0.1564(7) 0.7448(10) 0.8638(13) 1. 0 d
O7 O2- 2 a 0.8763(9) 0.7932(12) 0.6990(13) 1. 0 d
O8 O2- 2 a 0.9526(8) 0.560(1) 0.1898(14) 1. 0 d
H1 H1+ 2 a -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
