data_ScAl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   134.31
_cell_angle_beta   129.98
_cell_angle_gamma   70.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Cr
_chemical_formula_sum   'Sc1 Al2 Cr1'
_cell_volume   63.67
_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
  Al  Al0  1  0.0  0.08  0.96  1.0
  Al  Al1  1  0.91  0.0  0.06  1.0
  Cr  Cr2  1  0.0  0.0  0.02  1.0

data_ScAl2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.15
_cell_length_c   4.91
_cell_angle_alpha   115.01
_cell_angle_beta   112.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Cr
_chemical_formula_sum   'Sc1 Al2 Cr1'
_cell_volume   63.67
_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
  Al  Al1  1  0.04  0.12  0.12  1.0
  Al  Al2  1  0.85  0.94  0.85  1.0
  Cr  Cr3  1  0.98  0.98  0.98  1.0

Sc Al Al Cr