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 [Cmc2_1]
_cell_length_a [6.0832]
_cell_length_b [22.0915]
_cell_length_c [8.3008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba4 Ca4 I16]'
_cell_volume [1115.5102]
_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  0.1625  0.4205  1
  Ca  Ca1  4  0.0000  0.4090  0.5012  1
  I  I2  4  0.0000  0.0905  0.0335  1
  I  I3  4  0.0000  0.2874  0.7065  1
  I  I4  4  0.0000  0.3310  0.1903  1
  I  I5  4  0.0000  0.4605  0.8576  1
]