data_MgCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Br
_chemical_formula_sum   'Mg1 Cu2 Br1'
_cell_volume   71.99
_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  0.31  0.95  0.68  1.0
  Cu  Cu2  1  0.31  0.05  0.68  1.0
  Br  Br0  1  0.61  0.0  0.0  1.0

data_MgCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   115.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Br
_chemical_formula_sum   'Mg1 Cu2 Br1'
_cell_volume   71.99
_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  0.68  0.31  0.95  1.0
  Cu  Cu2  1  0.68  0.31  0.05  1.0
  Br  Br3  1  0.0  0.61  0.0  1.0

Mg Cu Cu Br
Mg Cu Cu Br 0 3 - o o 0 1 o - - 0 2 o o - 1 2 o + o 1 3 o + + 2 3 o o + 