data_CrMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   3.27
_cell_angle_alpha   105.73
_cell_angle_beta   105.73
_cell_angle_gamma   110.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr1 Mo1 Br2'
_cell_volume   74.1
_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  0.0  1.0
  Mo  Mo3  1  0.99  0.0  0.0  1.0
  Br  Br0  1  0.5  0.15  0.0  1.0
  Br  Br1  1  0.5  0.85  0.0  1.0

data_CrMoBr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.27
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   110.43
_cell_angle_beta   105.73
_cell_angle_gamma   105.73
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrMoBr2
_chemical_formula_sum   'Cr1 Mo1 Br2'
_cell_volume   74.1
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Cr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Br  Br2  2  -0.0  0.5  0.15  1.0

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