data_[Ca4I2Br6]
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 [P-3m1]
_cell_length_a [8.7090]
_cell_length_b [8.7090]
_cell_length_c [7.2504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca2IBr3]
_chemical_formula_sum '[Ca4 I2 Br6]'
_cell_volume [476.2410]
_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
[
  Ca  Ca0  3  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.3333  0.6667  0.7386  1.0
  Br  Br3  6  0.1675  0.3350  0.2101  1.0
]