data_MgZn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Au
_chemical_formula_sum   'Mg1 Zn2 Au1'
_cell_volume   69.15
_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  Mg1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.08  0.0  0.04  1.0
  Zn  Zn3  1  0.08  0.0  0.73  1.0
  Au  Au0  1  0.0  0.0  0.89  1.0

data_MgZn2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgZn2Au
_chemical_formula_sum   'Mg1 Zn2 Au1'
_cell_volume   69.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zn  Zn1  1  0.08  0.0  0.04  1.0
  Zn  Zn2  1  0.08  0.0  0.73  1.0
  Au  Au3  1  0.0  0.0  0.89  1.0

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