data_[Ba4Ca2I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9393]
_cell_length_b [9.0833]
_cell_length_c [13.6380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CaI6]
_chemical_formula_sum '[Ba4 Ca2 I12]'
_cell_volume [811.3838]
_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
[
  Ba  Ba0  4  0.2196  0.6093  0.2539  1.0
  Ca  Ca1  2  0.5000  0.0000  0.5000  1.0
  I  I2  4  0.1108  0.6732  0.9377  1.0
  I  I3  4  0.2796  0.1920  0.9412  1.0
  I  I4  4  0.3636  0.5335  0.7382  1.0
]