data_MoAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.77
_cell_length_b   9.77
_cell_length_c   9.77
_cell_angle_alpha   17.82
_cell_angle_beta   17.82
_cell_angle_gamma   17.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAu2Br
_chemical_formula_sum   'Mo1 Au2 Br1'
_cell_volume   76.37
_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  0.0  0.0  0.42  1.0
  Au  Au0  1  0.0  0.0  0.84  1.0
  Au  Au1  1  0.0  0.0  0.01  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_MoAu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   3.03
_cell_length_c   9.77
_cell_angle_alpha   90.0
_cell_angle_beta   100.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoAu2Br
_chemical_formula_sum   'Mo2 Au4 Br2'
_cell_volume   152.75
_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  0.0  0.0  0.58  1.0
  Au  Au1  2  0.0  0.0  0.16  1.0
  Au  Au2  2  0.0  0.0  0.99  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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