data_[In1Cu1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.0402]
_cell_length_b [4.0492]
_cell_length_c [17.7376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [InCuBr2]
_chemical_formula_sum '[In1 Cu1 Br2]'
_cell_volume [433.8223]
_cell_formula_units_Z [1]
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
[
  In  In0  1  0.0898  0.5000  0.5643  1
  Cu  Cu1  1  0.5156  0.5000  0.4859  1
  Br  Br2  1  0.1982  0.5000  0.4099  1
  Br  Br3  1  0.6710  0.0000  0.5399  1
]