data_Mg2CoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   134.36
_cell_angle_beta   134.36
_cell_angle_gamma   66.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CoAu
_chemical_formula_sum   'Mg2 Co1 Au1'
_cell_volume   64.48
_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
  Mg  Mg2  1  0.0  0.96  0.11  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.22  1.0
  Au  Au0  1  0.96  0.0  0.11  1.0

data_Mg2CoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.04
_cell_angle_alpha   112.82
_cell_angle_beta   112.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CoAu
_chemical_formula_sum   'Mg2 Co1 Au1'
_cell_volume   64.48
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.85  0.96  0.85  1.0
  Co  Co2  1  0.78  0.0  0.78  1.0
  Au  Au3  1  0.89  0.0  0.85  1.0

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