#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000140.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
_chemical_name_systematic          'Disodium calcium bis(hydrogenphosphate(V))'
_chemical_formula_structural       'Na2 Ca (H P O4)2'
_chemical_formula_sum              'H2 Ca Na2 O8 P2'
_publ_section_title
;
Structure of Na2 Ca (H P O4)2 determined ab initio from conventional
powder diffraction data
;
loop_
_publ_author_name
  'Ben=Chaabane, T'
  'Smiri-Dogguy, L'
  'Laligant, Y'
  'Le Bail, A'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                937
_journal_page_last                 946
_cell_length_a                     9.0652(3)
_cell_length_b                     7.1468(2)
_cell_length_c                     5.4700(2)
_cell_angle_alpha                  90
_cell_angle_beta                   98.782(1)
_cell_angle_gamma                  90
_cell_volume                       350.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  P5+    5.000
  Na1+   1.000
  O2-   -2.000
  H1+    1.000
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
_refine_ls_R_factor_all            0.041