data_ScTiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.27
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   103.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiV2
_chemical_formula_sum   'Sc1 Ti1 V2'
_cell_volume   67.17
_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  0.82  0.0  0.65  1.0
  Ti  Ti1  1  0.69  0.13  0.41  1.0
  V  V2  1  0.63  0.0  0.03  1.0
  V  V3  1  0.04  0.13  0.21  1.0

data_ScTiV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.27
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   103.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiV2
_chemical_formula_sum   'Sc1 Ti1 V2'
_cell_volume   67.17
_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  0.82  0.0  0.65  1.0
  Ti  Ti1  1  0.69  0.13  0.41  1.0
  V  V2  1  0.04  0.13  0.21  1.0
  V  V3  1  0.63  0.0  0.03  1.0

Sc Ti V V
Sc Ti V V 0 1 o o o 1 3 + o o 2 3 + o o 