data_MnAsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   142.71
_cell_angle_beta   142.71
_cell_angle_gamma   53.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsAu
_chemical_formula_sum   'Mn1 As1 Au1'
_cell_volume   51.08
_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  0.31  1.0
  As  As0  1  0.0  0.0  0.98  1.0
  Au  Au1  1  0.0  0.0  0.24  1.0

data_MnAsAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   116.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAsAu
_chemical_formula_sum   'Mn2 As2 Au2'
_cell_volume   102.17
_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  0.69  1.0
  As  As1  2  0.0  0.0  0.02  1.0
  Au  Au2  2  0.0  0.0  0.76  1.0

Mn As Au
Mn As Au 0 2 o o o 1 2 o o + 