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 [5.4639]
_cell_length_b [7.7362]
_cell_length_c [5.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2TaNiO6]
_chemical_formula_sum '[Ca4 Ta2 Ni2 O12]'
_cell_volume [237.6708]
_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  0.0181  0.2500  0.0415  1
  Ca  Ca1  2  0.4877  0.2500  0.5648  1
  Ta  Ta2  2  0.0000  0.0000  0.5000  1
  Ni  Ni3  2  0.5000  0.0000  0.0000  1
  O  O4  4  0.2017  0.0488  0.7869  1
  O  O5  4  0.2885  0.0453  0.2975  1
  O  O6  2  0.0927  0.7500  0.5291  1
  O  O7  2  0.4040  0.7500  0.0308  1
]