data_MgZr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   4.84
_cell_angle_alpha   112.04
_cell_angle_beta   112.04
_cell_angle_gamma   32.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Au
_chemical_formula_sum   'Mg1 Zr2 Au1'
_cell_volume   84.74
_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
  Zr  Zr2  1  0.23  0.0  0.25  1.0
  Zr  Zr3  1  0.26  0.0  0.21  1.0
  Au  Au0  1  0.75  0.0  0.23  1.0

data_MgZr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.84
_cell_length_c   5.93
_cell_angle_alpha   112.04
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Au
_chemical_formula_sum   'Mg1 Zr2 Au1'
_cell_volume   84.74
_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
  Zr  Zr1  1  0.0  0.21  0.26  1.0
  Zr  Zr2  1  0.0  0.25  0.23  1.0
  Au  Au3  1  0.0  0.23  0.75  1.0

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