data_GaCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Br
_chemical_formula_sum   'Ga1 Cu2 Br1'
_cell_volume   73.25
_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
  Ga  Ga3  1  0.0  0.0  0.03  1.0
  Cu  Cu1  1  0.0  0.0  0.69  1.0
  Cu  Cu2  1  0.08  0.0  0.32  1.0
  Br  Br0  1  0.08  0.0  0.26  1.0

data_GaCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Br
_chemical_formula_sum   'Ga1 Cu2 Br1'
_cell_volume   73.25
_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
  Ga  Ga0  1  0.0  0.0  0.03  1.0
  Cu  Cu1  1  0.0  0.0  0.69  1.0
  Cu  Cu2  1  0.08  0.0  0.32  1.0
  Br  Br3  1  0.08  0.0  0.26  1.0

Ga Cu Cu Br
Ga Cu Cu Br 0 3 o o o 0 1 o o - 1 2 o o o 2 3 o o o 