data_ZrScAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.05
_cell_angle_alpha   100.73
_cell_angle_beta   100.73
_cell_angle_gamma   36.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScAu2
_chemical_formula_sum   'Zr1 Sc1 Au2'
_cell_volume   80.23
_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  0.18  0.0  0.01  1.0
  Sc  Sc2  1  0.54  0.0  0.72  1.0
  Au  Au0  1  0.89  0.0  0.16  1.0
  Au  Au1  1  0.83  0.0  0.54  1.0

data_ZrScAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.05
_cell_length_c   5.24
_cell_angle_alpha   100.73
_cell_angle_beta   108.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScAu2
_chemical_formula_sum   'Zr1 Sc1 Au2'
_cell_volume   80.23
_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  Zr0  1  0.0  0.01  0.18  1.0
  Sc  Sc1  1  0.0  0.72  0.54  1.0
  Au  Au2  1  0.0  0.16  0.89  1.0
  Au  Au3  1  0.0  0.54  0.83  1.0

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