data_Sc2TlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.17
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlV
_chemical_formula_sum   'Sc2 Tl1 V1'
_cell_volume   83.5
_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  0.62  0.09  0.04  1.0
  Sc  Sc1  1  0.0  0.0  0.55  1.0
  Tl  Tl2  1  0.62  0.09  0.13  1.0
  V  V3  1  0.0  0.0  0.77  1.0

data_Sc2TlV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.17
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlV
_chemical_formula_sum   'Sc2 Tl1 V1'
_cell_volume   83.5
_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  0.55  1.0
  Sc  Sc1  1  0.62  0.09  0.04  1.0
  Tl  Tl2  1  0.62  0.09  0.13  1.0
  V  V3  1  0.0  0.0  0.77  1.0

Sc Sc Tl V
Sc Sc Tl V 0 2 o o o 1 3 o o o 