data_Cu2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2MoBr
_chemical_formula_sum   'Cu2 Mo1 Br1'
_cell_volume   65.85
_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
  Cu  Cu1  1  0.58  0.0  0.42  1.0
  Cu  Cu2  1  0.0  0.0  0.57  1.0
  Mo  Mo3  1  0.58  0.0  0.48  1.0
  Br  Br0  1  0.0  0.0  0.34  1.0

data_Cu2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2MoBr
_chemical_formula_sum   'Cu2 Mo1 Br1'
_cell_volume   65.85
_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
  Cu  Cu0  1  0.0  0.0  0.57  1.0
  Cu  Cu1  1  0.58  0.0  0.42  1.0
  Mo  Mo2  1  0.58  0.0  0.48  1.0
  Br  Br3  1  0.0  0.0  0.34  1.0

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