data_[Ba8Ca8I32]
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 [10.8395]
_cell_length_b [10.8684]
_cell_length_c [20.8173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba8 Ca8 I32]'
_cell_volume [2196.9020]
_cell_formula_units_Z [8]
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  0.2423  0.5283  0.3485  1
  Ba  Ba1  4  0.3141  0.2069  0.6429  1
  Ca  Ca2  4  0.1566  0.6663  0.5807  1
  Ca  Ca3  4  0.2759  0.0481  0.4172  1
  I  I4  4  0.0019  0.5671  0.8118  1
  I  I5  4  0.0121  0.1044  0.0907  1
  I  I6  4  0.1390  0.2243  0.9436  1
  I  I7  4  0.2207  0.5690  0.0439  1
  I  I8  4  0.3148  0.7423  0.2388  1
  I  I9  4  0.3273  0.2195  0.3108  1
  I  I10  4  0.4023  0.0003  0.1023  1
  I  I11  4  0.4653  0.6788  0.9469  1
]