data_[Ca4Ga4Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3690]
_cell_length_b [4.2250]
_cell_length_c [10.3384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaGaBr3]
_chemical_formula_sum '[Ca4 Ga4 Br12]'
_cell_volume [760.9556]
_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  0.1463  0.5000  0.3444  1.0
  Ga  Ga1  4  0.1418  0.0000  0.8734  1.0
  Br  Br2  4  0.0388  0.0000  0.2259  1.0
  Br  Br3  4  0.1788  0.5000  0.0797  1.0
  Br  Br4  4  0.1824  0.0000  0.5620  1.0
]