data_[Ba1Ca2In6O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.0560]
_cell_length_b [10.0560]
_cell_length_c [3.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [BaCa2In6O12]
_chemical_formula_sum '[Ba1 Ca2 In6 O12]'
_cell_volume [288.2575]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.0000  0.0000  0.6674  1
  Ca  Ca1  1  0.3333  0.6667  0.2497  1
  Ca  Ca2  1  0.6667  0.3333  0.7497  1
  In  In3  3  0.0044  0.6524  0.2475  1
  In  In4  3  0.3538  0.0054  0.7502  1
  O  O5  3  0.1019  0.2884  0.2470  1
  O  O6  3  0.1344  0.6025  0.7490  1
  O  O7  3  0.3070  0.1967  0.7484  1
  O  O8  3  0.5304  0.1317  0.2500  1
]