data_ScTl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2V
_chemical_formula_sum   'Sc1 Tl2 V1'
_cell_volume   82.6
_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
  Tl  Tl1  1  0.56  0.56  0.24  1.0
  Tl  Tl2  1  0.56  0.56  0.22  1.0
  V  V3  1  0.0  0.0  0.23  1.0

data_ScTl2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTl2V
_chemical_formula_sum   'Sc2 Tl4 V2'
_cell_volume   165.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.06  0.5  0.22  1.0
  Tl  Tl2  2  0.06  0.5  0.24  1.0
  V  V3  2  0.0  0.0  0.23  1.0

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