data_Mo2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.25
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   92.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2AsBr
_chemical_formula_sum   'Mo2 As1 Br1'
_cell_volume   88.9
_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  0.39  0.0  0.66  1.0
  Mo  Mo3  1  0.06  0.13  0.93  1.0
  As  As0  1  0.06  0.0  0.56  1.0
  Br  Br1  1  0.13  0.13  0.22  1.0

data_Mo2AsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.25
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   92.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2AsBr
_chemical_formula_sum   'Mo2 As1 Br1'
_cell_volume   88.9
_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  0.06  0.13  0.93  1.0
  Mo  Mo1  1  0.39  0.0  0.66  1.0
  As  As2  1  0.06  0.0  0.56  1.0
  Br  Br3  1  0.13  0.13  0.22  1.0

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