data_ScTiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   4.18
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   99.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiCr2
_chemical_formula_sum   'Sc1 Ti1 Cr2'
_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  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.92  0.0  0.73  1.0
  Cr  Cr0  1  0.9  0.09  0.75  1.0
  Cr  Cr1  1  0.93  0.09  0.71  1.0

data_ScTiCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.18
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   99.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiCr2
_chemical_formula_sum   'Sc1 Ti1 Cr2'
_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
  Ti  Ti1  1  0.92  0.0  0.73  1.0
  Cr  Cr2  1  0.9  0.09  0.75  1.0
  Cr  Cr3  1  0.93  0.09  0.71  1.0

Sc Ti Cr Cr
Sc Ti Cr Cr 0 3 - o - 0 2 - o - 0 1 - o - 1 2 o o o 1 3 o o o 2 3 o o o 