data_MgCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   147.99
_cell_angle_beta   139.92
_cell_angle_gamma   52.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Br
_chemical_formula_sum   'Mg1 Cu2 Br1'
_cell_volume   72.24
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.65  0.0  0.57  1.0
  Cu  Cu2  1  0.0  0.05  0.79  1.0
  Br  Br0  1  0.0  0.0  0.36  1.0

data_MgCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.09
_cell_length_c   5.97
_cell_angle_alpha   110.04
_cell_angle_beta   106.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Br
_chemical_formula_sum   'Mg1 Cu2 Br1'
_cell_volume   72.24
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.08  0.43  0.08  1.0
  Cu  Cu2  1  0.21  0.25  0.25  1.0
  Br  Br3  1  0.64  0.64  0.64  1.0

Mg Cu Cu Br