data_MgFeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   148.05
_cell_angle_beta   148.05
_cell_angle_gamma   45.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeAu
_chemical_formula_sum   'Mg1 Fe1 Au1'
_cell_volume   47.56
_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  0.0  0.83  1.0
  Fe  Fe1  1  0.0  0.0  0.43  1.0
  Au  Au0  1  0.0  0.0  0.17  1.0

data_MgFeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   112.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgFeAu
_chemical_formula_sum   'Mg2 Fe2 Au2'
_cell_volume   95.12
_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
  Mg  Mg0  2  0.33  0.5  0.83  1.0
  Fe  Fe1  2  0.43  0.0  0.43  1.0
  Au  Au2  2  0.17  0.0  0.17  1.0

Mg Fe Au
Mg Fe Au 0 1 o o o 0 2 o o + 1 2 o o o 