data_[Ba2Ca2I8]
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 [Cm]
_cell_length_a [11.0808]
_cell_length_b [11.0858]
_cell_length_c [4.9664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba2 Ca2 I8]'
_cell_volume [609.9165]
_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  2  0.4981  0.5000  0.5156  1.0
  Ca  Ca1  2  0.4985  0.0000  0.0126  1.0
  I  I2  4  0.0114  0.2147  0.0192  1.0
  I  I3  2  0.1828  0.5000  0.5251  1.0
  I  I4  2  0.3152  0.0000  0.5037  1.0
]