data_TiVSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.32
_cell_angle_alpha   95.3
_cell_angle_beta   95.3
_cell_angle_gamma   93.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVSb2
_chemical_formula_sum   'Ti1 V1 Sb2'
_cell_volume   77.78
_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  0.32  0.0  0.0  1.0
  Sb  Sb0  1  0.44  0.78  0.65  1.0
  Sb  Sb1  1  0.44  0.22  0.65  1.0

data_TiVSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   93.94
_cell_angle_beta   95.3
_cell_angle_gamma   95.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVSb2
_chemical_formula_sum   'Ti1 V1 Sb2'
_cell_volume   77.78
_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  Ti0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.32  0.0  1.0
  Sb  Sb2  1  0.65  0.44  0.22  1.0
  Sb  Sb3  1  0.65  0.44  0.78  1.0

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