data_Sc2TlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   132.98
_cell_angle_beta   132.98
_cell_angle_gamma   68.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlV
_chemical_formula_sum   'Sc2 Tl1 V1'
_cell_volume   81.06
_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  0.14  0.0  0.21  1.0
  Sc  Sc1  1  0.0  0.14  0.21  1.0
  Tl  Tl2  1  0.0  0.0  0.43  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_Sc2TlV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   124.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TlV
_chemical_formula_sum   'Sc4 Tl2 V2'
_cell_volume   162.12
_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  4  0.36  0.43  0.92  1.0
  Tl  Tl1  2  0.07  0.5  0.57  1.0
  V  V2  2  0.0  0.0  0.0  1.0

Sc Sc Tl V