data_Mo2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.53
_cell_angle_alpha   99.4
_cell_angle_beta   99.4
_cell_angle_gamma   38.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2AuBr
_chemical_formula_sum   'Mo2 Au1 Br1'
_cell_volume   69.23
_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  0.22  0.0  0.29  1.0
  Mo  Mo3  1  0.41  0.0  0.15  1.0
  Au  Au0  1  0.81  0.0  0.72  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Mo2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.54
_cell_length_c   5.53
_cell_angle_alpha   99.4
_cell_angle_beta   90.0
_cell_angle_gamma   109.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2AuBr
_chemical_formula_sum   'Mo2 Au1 Br1'
_cell_volume   69.23
_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  0.59  0.85  1.0
  Mo  Mo1  1  0.0  0.78  0.71  1.0
  Au  Au2  1  0.0  0.19  0.28  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Mo Mo Au Br