data_[Ca4Ga4I4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  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 [16.4525]
_cell_length_b [7.3068]
_cell_length_c [9.9803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaGaIBr4]
_chemical_formula_sum '[Ca4 Ga4 I4 Br16]'
_cell_volume [1198.4711]
_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  0.1331  0.0000  0.0052  1
  Ga  Ga1  4  0.1773  0.5000  0.7531  1
  I  I2  4  0.0011  0.0000  0.2127  1
  Br  Br3  8  0.2332  0.2556  0.1908  1
  Br  Br4  4  0.0891  0.5000  0.9316  1
  Br  Br5  4  0.1259  0.5000  0.5372  1
]