data_MgGeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   127.2
_cell_angle_beta   127.2
_cell_angle_gamma   77.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGeAu2
_chemical_formula_sum   'Mg1 Ge1 Au2'
_cell_volume   72.67
_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  Mg3  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.82  1.0
  Au  Au0  1  0.18  0.0  0.91  1.0
  Au  Au1  1  0.0  0.18  0.91  1.0

data_MgGeAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   128.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgGeAu2
_chemical_formula_sum   'Mg2 Ge2 Au4'
_cell_volume   145.34
_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  0.0  0.0  0.0  1.0
  Ge  Ge1  2  0.18  0.0  0.18  1.0
  Au  Au2  4  0.18  0.09  0.27  1.0

Mg Ge Au Au
Mg Ge Au Au 0 1 o o - 1 3 o o o 1 2 o o o 