data_[Ca2V2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3270]
_cell_length_b [5.4170]
_cell_length_c [5.4456]
_cell_angle_alpha [119.5914]
_cell_angle_beta [119.1574]
_cell_angle_gamma [90.2595]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaVO3]
_chemical_formula_sum '[Ca2 V2 O6]'
_cell_volume [112.9421]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ca  Ca0  2  0.2472  0.7639  0.5088  1.0
  V  V1  1  0.0000  0.0000  0.0000  1.0
  V  V2  1  0.5000  0.5000  0.0000  1.0
  O  O3  2  0.2157  0.1996  0.5001  1.0
  O  O4  2  0.2484  0.3399  0.0735  1.0
  O  O5  2  0.2860  0.7998  0.9891  1.0
]