data_FeCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   152.89
_cell_angle_beta   145.37
_cell_angle_gamma   44.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Br
_chemical_formula_sum   'Fe1 Cu2 Br1'
_cell_volume   68.42
_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
  Fe  Fe3  1  0.0  0.0  0.13  1.0
  Cu  Cu1  1  0.0  0.0  0.41  1.0
  Cu  Cu2  1  0.51  0.0  0.98  1.0
  Br  Br0  1  0.0  0.91  0.25  1.0

data_FeCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.82
_cell_length_c   6.42
_cell_angle_alpha   107.31
_cell_angle_beta   103.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Br
_chemical_formula_sum   'Fe1 Cu2 Br1'
_cell_volume   68.42
_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
  Fe  Fe0  1  0.0  0.13  0.13  1.0
  Cu  Cu1  1  0.0  0.41  0.41  1.0
  Cu  Cu2  1  0.0  0.98  0.48  1.0
  Br  Br3  1  0.09  0.34  0.34  1.0

Fe Cu Cu Br