data_ScAlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   2.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlV2
_chemical_formula_sum   'Sc1 Al1 V2'
_cell_volume   64.35
_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  0.75  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V2  1  0.38  0.86  0.37  1.0
  V  V3  1  0.38  0.14  0.37  1.0

data_ScAlV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   114.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlV2
_chemical_formula_sum   'Sc1 Al1 V2'
_cell_volume   64.35
_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  0.75  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.37  0.38  0.14  1.0
  V  V3  1  0.37  0.38  0.86  1.0

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