data_[Ca4V4O12]
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 [P2_1/c]
_cell_length_a [7.6825]
_cell_length_b [5.3815]
_cell_length_c [5.4376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaVO3]
_chemical_formula_sum '[Ca4 V4 O12]'
_cell_volume [224.8006]
_cell_formula_units_Z [4]
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  4  0.2539  0.5060  0.5403  1.0
  V  V1  2  0.0000  0.0000  0.5000  1.0
  V  V2  2  0.5000  0.0000  0.5000  1.0
  O  O3  4  0.0372  0.7009  0.2807  1.0
  O  O4  4  0.2489  0.0749  0.4839  1.0
  O  O5  4  0.4627  0.7081  0.2945  1.0
]