data_[Ca4Ta2Ni2O12]
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
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4574]
_cell_length_b [7.7291]
_cell_length_c [5.6327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2TaNiO6]
_chemical_formula_sum '[Ca4 Ta2 Ni2 O12]'
_cell_volume [237.4920]
_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  0.0236  0.2500  0.0430  1.0
  Ca  Ca1  2  0.4910  0.2500  0.5672  1.0
  Ta  Ta2  2  0.0000  0.0000  0.5000  1.0
  Ni  Ni3  2  0.5000  0.0000  0.0000  1.0
  O  O4  4  0.2037  0.0471  0.7915  1.0
  O  O5  4  0.2878  0.0442  0.3016  1.0
  O  O6  2  0.0901  0.7500  0.5259  1.0
  O  O7  2  0.4038  0.7500  0.0262  1.0
]