data_Sc2VTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   2.87
_cell_angle_alpha   99.7
_cell_angle_beta   99.7
_cell_angle_gamma   115.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VTc
_chemical_formula_sum   'Sc2 V1 Tc1'
_cell_volume   69.3
_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  0.96  0.24  0.36  1.0
  Sc  Sc1  1  0.96  0.76  0.36  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.83  0.0  0.0  1.0

data_Sc2VTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   115.49
_cell_angle_beta   99.7
_cell_angle_gamma   99.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VTc
_chemical_formula_sum   'Sc2 V1 Tc1'
_cell_volume   69.3
_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  0.36  0.96  0.76  1.0
  Sc  Sc1  1  0.36  0.96  0.24  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.83  0.0  1.0

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