data_1001656
_chemical_name_systematic          'Calcium divanadium(III) oxide diphosphate'
_chemical_formula_structural       'Ca V2 O (P O4)2'
_chemical_formula_sum              'Ca O9 P2 V2'
_publ_section_title                'Ca V2 O (P O4)2, isotypic with the Cd phase'
loop_
_publ_author_name
  'Boudin, S'
  'Grandin, A'
  'Leclaire, A'
  'Borel, M - M'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    51
_journal_year                      1995
_journal_page_first                796
_journal_page_last                 798
_cell_length_a                     14.192(1)
_cell_length_b                     6.424(1)
_cell_length_c                     7.317(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       667.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  V3+    3.000
  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 c 0.21979(7) 0.25 0.1149(2) 1.  0 d
  V1    V3+    4 c 0.37954(5) 0.75 0.1489(1) 1.  0 d
  V2    V3+    4 a 0. 0.5 0. 1.  0 d
  P1    P5+    4 c 0.18974(8) 0.75 0.1134(2) 1.  0 d
  P2    P5+    4 c 0.43270(8) 0.25 0.1366(2) 1.  0 d
  O1    O2-    8 d 0.3662(2) 0.4378(4) 0.1278(4) 1.  0 d
  O2    O2-    4 c 0.2632(3) 0.75 -0.0424(6) 1.  0 d
  O3    O2-    4 c 0.4929(3) 0.75 0.0081(7) 1.  0 d
  O4    O2-    4 c 0.2514(3) 0.75 0.2875(5) 1.  0 d
  O5    O2-    4 c 0.4442(2) 0.75 0.3759(5) 1.  0 d
  O6    O2-    4 c -0.0186(3) 0.25 0.1750(5) 1.  0 d
  O7    O2-    8 d 0.1283(2) 0.5533(4) 0.1084(4) 1.  0 d
_refine_ls_R_factor_all            0.03