data_[Ca4I4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3362]
_cell_length_b [4.4999]
_cell_length_c [7.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaIBr2]
_chemical_formula_sum '[Ca4 I4 Br8]'
_cell_volume [658.6160]
_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
[
  Ca  Ca0  4  0.2264  0.0000  0.2184  1.0
  I  I1  4  0.0477  0.0000  0.1788  1.0
  Br  Br2  4  0.1683  0.5000  0.9657  1.0
  Br  Br3  4  0.1853  0.0000  0.5566  1.0
]