#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001556.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_1001556
_chemical_name_systematic          'Calcium diphosphate - $-beta'
_chemical_formula_structural       'Ca2 (P2 O7)'
_chemical_formula_sum              'Ca2 O7 P2'
_publ_section_title
;
Redetermination of the $-beta-Ca~2~P~2~O~7~ structure
;
loop_
_publ_author_name
  'Boudin, S'
  'Grandin, A'
  'Borel, M M'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    49
_journal_year                      1993
_journal_page_first                2062
_journal_page_last                 2064
_cell_length_a                     6.6858(8)
_cell_length_b                     6.6858(8)
_cell_length_c                     24.147(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1079.4
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 41'
_symmetry_Int_Tables_number        76
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '-y,x,1/4+z'
  'y,-x,3/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  P5+    5.000
  O2-   -2.000
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+   4 a 0.1374(2) 0.2313(2) 0. 1.  0 d
  Ca2   Ca2+   4 a 0.1591(2) 0.5447(2) 0.24262(5) 1.  0 d
  Ca3   Ca2+   4 a 0.7895(2) 0.7337(2) 0.13802(4) 1.  0 d
  Ca4   Ca2+   4 a 0.3627(2) 0.1054(2) 0.13548(4) 1.  0 d
  P1    P5+    4 a 0.6213(2) 0.3078(2) 0.02345(6) 1.  0 d
  P2    P5+    4 a 0.8673(2) 0.2534(2) 0.12431(5) 1.  0 d
  P3    P5+    4 a 0.0463(2) 0.7148(2) 0.01863(6) 1.  0 d
  P4    P5+    4 a 0.2873(2) 0.6462(2) 0.12074(5) 1.  0 d
  O1    O2-    4 a 0.4607(6) 0.1584(6) 0.0426(2) 1.  0 d
  O2    O2-    4 a 0.7727(6) 0.1984(6) -0.0133(2) 1.  0 d
  O3    O2-    4 a 0.5303(7) 0.4921(6) -0.0001(2) 1.  0 d
  O4    O2-    4 a 0.7395(6) 0.3776(6) 0.0789(2) 1.  0 d
  O5    O2-    4 a 0.7364(6) 0.0873(6) 0.1469(2) 1.  0 d
  O6    O2-    4 a 0.0519(6) 0.1769(6) 0.0953(2) 1.  0 d
  O7    O2-    4 a 0.8994(6) 0.4088(6) 0.1695(2) 1.  0 d
  O8    O2-    4 a 0.8537(6) 0.7907(6) 0.0433(2) 1.  0 d
  O9    O2-    4 a 0.1855(6) 0.8795(6) -0.0011(2) 1.  0 d
  O10   O2-    4 a 0.0229(6) 0.5542(6) -0.0249(2) 1.  0 d
  O11   O2-    4 a 0.1582(6) 0.5873(6) 0.0666(2) 1.  0 d
  O12   O2-    4 a 0.3450(7) 0.4526(6) 0.1474(2) 1.  0 d
  O13   O2-    4 a 0.4622(6) 0.7756(6) 0.1015(2) 1.  0 d
  O14   O2-    4 a 0.1474(6) 0.7722(6) 0.1572(2) 1.  0 d
_refine_ls_R_factor_all            0.031
_cod_database_code 1001556