data_CdMoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02
_cell_length_b   7.66
_cell_length_c   3.25
_cell_angle_alpha   84.34
_cell_angle_beta   71.91
_cell_angle_gamma   23.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdMoBr
_chemical_formula_sum   'Cd1 Mo1 Br1'
_cell_volume   66.86
_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  Cd1  1  0.57  0.84  0.74  1.0
  Mo  Mo2  1  0.57  0.84  0.88  1.0
  Br  Br0  1  0.57  0.84  0.38  1.0

data_CdMoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.13
_cell_length_b   15.01
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   118.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdMoBr
_chemical_formula_sum   'Cd2 Mo2 Br2'
_cell_volume   133.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.35  0.5  0.69  1.0
  Mo  Mo1  2  0.2  0.5  0.55  1.0
  Br  Br2  2  0.21  0.0  0.06  1.0

Cd Mo Br