data_ZrSc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.6
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   103.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Au
_chemical_formula_sum   'Zr1 Sc2 Au1'
_cell_volume   88.23
_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  0.6  0.0  0.93  1.0
  Sc  Sc1  1  0.71  0.0  0.62  1.0
  Sc  Sc2  1  0.33  0.3  0.46  1.0
  Au  Au0  1  0.61  0.3  0.33  1.0

data_ZrSc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.6
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   103.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Au
_chemical_formula_sum   'Zr1 Sc2 Au1'
_cell_volume   88.23
_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  0.6  0.0  0.93  1.0
  Sc  Sc1  1  0.33  0.3  0.46  1.0
  Sc  Sc2  1  0.71  0.0  0.62  1.0
  Au  Au3  1  0.61  0.3  0.33  1.0

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