data_[Cu4Sn4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2317]
_cell_length_b [4.1797]
_cell_length_c [12.8751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuSnBr3]
_chemical_formula_sum '[Cu4 Sn4 Br12]'
_cell_volume [709.2015]
_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
[
  Cu  Cu0  4  0.0260  0.0000  0.4200  1.0
  Sn  Sn1  4  0.1470  0.5000  0.8174  1.0
  Br  Br2  4  0.0648  0.5000  0.3443  1.0
  Br  Br3  4  0.1161  0.0000  0.9539  1.0
  Br  Br4  4  0.1567  0.0000  0.6421  1.0
]