data_MoAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsBr2
_chemical_formula_sum   'Mo1 As1 Br2'
_cell_volume   92.97
_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  0.55  0.55  0.94  1.0
  As  As0  1  0.0  0.0  0.47  1.0
  Br  Br1  1  0.55  0.55  0.53  1.0
  Br  Br2  1  0.0  0.0  0.25  1.0

data_MoAsBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoAsBr2
_chemical_formula_sum   'Mo2 As2 Br4'
_cell_volume   185.94
_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
  Mo  Mo0  2  0.05  0.5  0.94  1.0
  As  As1  2  0.0  0.0  0.47  1.0
  Br  Br2  2  0.0  0.0  0.25  1.0
  Br  Br3  2  0.05  0.5  0.53  1.0

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