data_MoBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   4.51
_cell_angle_alpha   101.58
_cell_angle_beta   101.58
_cell_angle_gamma   125.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBr2Cl
_chemical_formula_sum   'Mo1 Br2 Cl1'
_cell_volume   109.18
_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
  Mo  Mo3  1  0.62  0.0  0.0  1.0
  Br  Br0  1  0.32  0.43  0.02  1.0
  Br  Br1  1  0.32  0.57  0.02  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_MoBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   5.19
_cell_length_c   5.78
_cell_angle_alpha   106.54
_cell_angle_beta   101.58
_cell_angle_gamma   114.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoBr2Cl
_chemical_formula_sum   'Mo1 Br2 Cl1'
_cell_volume   109.18
_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
  Mo  Mo0  1  0.0  0.0  0.62  1.0
  Br  Br1  1  0.45  0.43  0.74  1.0
  Br  Br2  1  0.59  0.57  0.89  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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