data_ScCr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   2.79
_cell_angle_alpha   100.55
_cell_angle_beta   100.55
_cell_angle_gamma   119.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2Au
_chemical_formula_sum   'Sc1 Cr2 Au1'
_cell_volume   62.53
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.82  0.73  0.3  1.0
  Cr  Cr2  1  0.82  0.27  0.3  1.0
  Au  Au0  1  0.65  0.0  0.0  1.0

data_ScCr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.01
_cell_length_c   5.26
_cell_angle_alpha   115.47
_cell_angle_beta   100.55
_cell_angle_gamma   99.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2Au
_chemical_formula_sum   'Sc1 Cr2 Au1'
_cell_volume   62.53
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.02  0.73  0.54  1.0
  Cr  Cr2  1  0.57  0.27  0.09  1.0
  Au  Au3  1  0.0  0.0  0.65  1.0

Sc Cr Cr Au