data_Mn2CoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CoAu
_chemical_formula_sum   'Mn2 Co1 Au1'
_cell_volume   49.88
_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  0.81  0.91  1.0
  Mn  Mn3  1  0.81  0.0  0.91  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.81  0.81  0.0  1.0

data_Mn2CoAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2CoAu
_chemical_formula_sum   'Mn4 Co2 Au2'
_cell_volume   99.75
_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  4  0.4  0.4  0.91  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.31  0.5  0.0  1.0

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