data_[Ba4Ca4I16]
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 [C2/c]
_cell_length_a [10.5243]
_cell_length_b [15.1463]
_cell_length_c [7.7687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba4 Ca4 I16]'
_cell_volume [1025.5002]
_cell_formula_units_Z [4]
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  0.0000  0.3654  0.2500  1.0
  Ca  Ca1  4  0.0000  0.0024  0.2500  1.0
  I  I2  8  0.1130  0.1713  0.5795  1.0
  I  I3  8  0.2093  0.4385  0.7812  1.0
]