data_MnAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   8.06
_cell_angle_alpha   25.08
_cell_angle_beta   25.08
_cell_angle_gamma   25.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAu2Br
_chemical_formula_sum   'Mn1 Au2 Br1'
_cell_volume   82.88
_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
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.33  1.0
  Au  Au1  1  0.0  0.0  0.09  1.0
  Br  Br2  1  0.0  0.0  0.71  1.0

data_MnAu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.06
_cell_length_b   3.5
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   104.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAu2Br
_chemical_formula_sum   'Mn2 Au4 Br2'
_cell_volume   165.76
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Au  Au1  2  -0.0  0.0  0.67  1.0
  Au  Au2  2  -0.0  0.0  0.91  1.0
  Br  Br3  2  -0.0  0.0  0.29  1.0

Mn Au Au Br