data_CrMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr1 Mo1 Br2'
_cell_volume   83.42
_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
  Cr  Cr2  1  0.0  0.0  0.55  1.0
  Mo  Mo3  1  0.55  0.55  0.3  1.0
  Br  Br0  1  0.0  0.0  0.95  1.0
  Br  Br1  1  0.55  0.55  0.83  1.0

data_CrMoBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr2 Mo2 Br4'
_cell_volume   166.83
_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
  Cr  Cr0  2  0.0  0.0  0.55  1.0
  Mo  Mo1  2  0.05  0.5  0.3  1.0
  Br  Br2  2  0.0  0.0  0.95  1.0
  Br  Br3  2  0.05  0.5  0.83  1.0

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