data_Mn2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   148.28
_cell_angle_beta   130.95
_cell_angle_gamma   59.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AuBr
_chemical_formula_sum   'Mn2 Au1 Br1'
_cell_volume   75.91
_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  Mn2  1  0.58  0.0  0.05  1.0
  Mn  Mn3  1  0.0  0.0  0.27  1.0
  Au  Au0  1  0.58  0.0  0.89  1.0
  Br  Br1  1  0.0  0.0  0.83  1.0

data_Mn2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.8
_cell_length_c   5.78
_cell_angle_alpha   114.53
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AuBr
_chemical_formula_sum   'Mn2 Au1 Br1'
_cell_volume   75.91
_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  Mn0  1  0.53  0.95  0.53  1.0
  Mn  Mn1  1  0.73  0.73  0.73  1.0
  Au  Au2  1  0.69  0.11  0.69  1.0
  Br  Br3  1  0.17  0.17  0.17  1.0

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