data_Sc2AlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   124.24
_cell_angle_beta   122.12
_cell_angle_gamma   84.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlCr
_chemical_formula_sum   'Sc2 Al1 Cr1'
_cell_volume   75.11
_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  Sc2  1  0.26  0.0  0.8  1.0
  Sc  Sc3  1  0.0  0.33  0.77  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.57  1.0

data_Sc2AlCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.67
_cell_length_c   4.82
_cell_angle_alpha   118.94
_cell_angle_beta   117.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlCr
_chemical_formula_sum   'Sc2 Al1 Cr1'
_cell_volume   75.11
_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  0.23  0.57  0.57  1.0
  Sc  Sc1  1  0.46  0.2  0.46  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.43  0.43  0.43  1.0

Sc Sc Al Cr
Sc Sc Al Cr 0 3 o o o 0 2 o o + 1 3 o o o 2 3 o o - 