data_Mn2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85
_cell_length_b   7.85
_cell_length_c   7.85
_cell_angle_alpha   24.65
_cell_angle_beta   24.65
_cell_angle_gamma   24.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AuCl
_chemical_formula_sum   'Mn2 Au1 Cl1'
_cell_volume   73.88
_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  Mn2  1  0.0  0.0  0.15  1.0
  Mn  Mn3  1  0.0  0.0  0.66  1.0
  Au  Au0  1  0.0  0.0  0.41  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Mn2AuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   3.35
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   104.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2AuCl
_chemical_formula_sum   'Mn4 Au2 Cl2'
_cell_volume   147.75
_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
  Mn  Mn0  2  0.0  0.0  0.34  1.0
  Mn  Mn1  2  0.0  0.0  0.85  1.0
  Au  Au2  2  0.0  0.0  0.59  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Mn Mn Au Cl
Mn Mn Au Cl 0 3 o o o 0 2 o o o 1 2 o o o 