data_ZrIn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   136.76
_cell_angle_beta   136.76
_cell_angle_gamma   62.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2Au
_chemical_formula_sum   'Zr1 In2 Au1'
_cell_volume   87.94
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.12  0.45  1.0
  In  In2  1  0.12  0.0  0.45  1.0
  Au  Au0  1  0.0  0.0  0.9  1.0

data_ZrIn2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   121.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrIn2Au
_chemical_formula_sum   'Zr2 In4 Au2'
_cell_volume   175.89
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  In  In1  4  0.44  0.44  0.33  1.0
  Au  Au2  2  0.0  0.0  0.9  1.0

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