data_[Ca4Ta2V2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4926]
_cell_length_b [7.7529]
_cell_length_c [5.6761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2TaVO6]
_chemical_formula_sum '[Ca4 Ta2 V2 O12]'
_cell_volume [241.7103]
_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  0.0131  0.2500  0.0435  1.0
  Ca  Ca1  2  0.4862  0.2500  0.5623  1.0
  Ta  Ta2  2  0.0000  0.0000  0.5000  1.0
  V  V3  2  0.5000  0.0000  0.0000  1.0
  O  O4  4  0.1963  0.0479  0.7871  1.0
  O  O5  4  0.2898  0.0453  0.3018  1.0
  O  O6  2  0.0939  0.7500  0.5284  1.0
  O  O7  2  0.4214  0.7500  0.0205  1.0
]