data_CaSc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Au
_chemical_formula_sum   'Ca1 Sc2 Au1'
_cell_volume   108.87
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.37  0.0  0.97  1.0
  Sc  Sc3  1  0.37  0.0  0.18  1.0
  Au  Au0  1  0.0  0.0  0.58  1.0

data_CaSc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Au
_chemical_formula_sum   'Ca1 Sc2 Au1'
_cell_volume   108.87
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.37  0.0  0.18  1.0
  Sc  Sc2  1  0.37  0.0  0.97  1.0
  Au  Au3  1  0.0  0.0  0.58  1.0

Ca Sc Sc Au
Ca Sc Sc Au 0 1 o o - 0 2 o o o 0 3 o o - 1 2 o o + 1 3 o o o 2 3 o o o 3 3 o + o 3 3 + o o 