data_MoAsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59
_cell_length_b   7.32
_cell_length_c   3.2
_cell_angle_alpha   82.44
_cell_angle_beta   72.9
_cell_angle_gamma   24.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsBr
_chemical_formula_sum   'Mo1 As1 Br1'
_cell_volume   66.63
_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  Mo2  1  0.75  0.67  0.83  1.0
  As  As0  1  0.75  0.67  0.69  1.0
  Br  Br1  1  0.75  0.67  0.91  1.0

data_MoAsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.51
_cell_length_b   14.22
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   123.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoAsBr
_chemical_formula_sum   'Mo2 As2 Br2'
_cell_volume   133.25
_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  0.33  0.5  0.58  1.0
  As  As1  2  0.19  0.5  0.45  1.0
  Br  Br2  2  0.41  0.5  0.67  1.0

Mo As Br
Mo As Br 0 2 o o o 0 1 o o o 