data_TiVSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   22.26
_cell_angle_beta   22.26
_cell_angle_gamma   22.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVSb2
_chemical_formula_sum   'Ti1 V1 Sb2'
_cell_volume   78.43
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.49  1.0
  Sb  Sb0  1  0.0  0.0  0.15  1.0
  Sb  Sb1  1  0.0  0.0  0.83  1.0

data_TiVSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   3.3
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   102.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiVSb2
_chemical_formula_sum   'Ti2 V2 Sb4'
_cell_volume   156.86
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  V  V1  2  0.0  0.0  0.51  1.0
  Sb  Sb2  2  0.0  0.0  0.17  1.0
  Sb  Sb3  2  0.0  0.0  0.85  1.0

Ti V Sb Sb
Ti V Sb Sb 0 3 o o - 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 