data_CdMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   3.65
_cell_angle_alpha   108.46
_cell_angle_beta   108.46
_cell_angle_gamma   104.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdMoBr2
_chemical_formula_sum   'Cd1 Mo1 Br2'
_cell_volume   99.63
_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
  Cd  Cd2  1  0.51  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.76  0.73  0.0  1.0
  Br  Br1  1  0.76  0.27  0.0  1.0

data_CdMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   104.67
_cell_angle_beta   108.46
_cell_angle_gamma   108.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdMoBr2
_chemical_formula_sum   'Cd1 Mo1 Br2'
_cell_volume   99.63
_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
  Cd  Cd0  1  0.0  0.51  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  -0.0  0.76  0.27  1.0
  Br  Br3  1  -0.0  0.76  0.73  1.0

Cd Mo Br Br
Cd Mo Br Br 0 3 o o o 1 2 - - o 