data_Sc2TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.41
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   103.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiCr
_chemical_formula_sum   'Sc2 Ti1 Cr1'
_cell_volume   75.51
_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  Sc1  1  0.48  0.0  0.43  1.0
  Sc  Sc2  1  0.28  0.21  0.58  1.0
  Ti  Ti3  1  0.71  0.0  0.94  1.0
  Cr  Cr0  1  0.16  0.21  0.14  1.0

data_Sc2TiCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.41
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   103.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiCr
_chemical_formula_sum   'Sc2 Ti1 Cr1'
_cell_volume   75.51
_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  0.28  0.21  0.58  1.0
  Sc  Sc1  1  0.48  0.0  0.43  1.0
  Ti  Ti2  1  0.71  0.0  0.94  1.0
  Cr  Cr3  1  0.16  0.21  0.14  1.0

Sc Sc Ti Cr