data_ScV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.38
_cell_angle_alpha   90.83
_cell_angle_beta   90.83
_cell_angle_gamma   33.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV3
_chemical_formula_sum   'Sc1 V3'
_cell_volume   62.72
_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
  V  V1  1  0.51  0.0  0.84  1.0
  V  V2  1  0.34  0.0  0.69  1.0
  V  V3  1  0.18  0.0  0.54  1.0

data_ScV3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.58
_cell_length_c   5.38
_cell_angle_alpha   90.83
_cell_angle_beta   90.0
_cell_angle_gamma   106.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV3
_chemical_formula_sum   'Sc1 V3'
_cell_volume   62.72
_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
  V  V1  1  0.0  0.49  0.16  1.0
  V  V2  1  0.0  0.66  0.31  1.0
  V  V3  1  0.0  0.82  0.46  1.0

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