data_TiV2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   20.34
_cell_angle_beta   20.34
_cell_angle_gamma   20.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Sb
_chemical_formula_sum   'Ti1 V2 Sb1'
_cell_volume   68.36
_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  Ti1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.0  0.0  0.4  1.0
  V  V3  1  0.0  0.0  0.99  1.0
  Sb  Sb0  1  0.0  0.0  0.7  1.0

data_TiV2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.05
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   101.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiV2Sb
_chemical_formula_sum   'Ti2 V4 Sb2'
_cell_volume   136.71
_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  0.01  1.0
  V  V2  2  0.0  0.0  0.6  1.0
  Sb  Sb3  2  0.0  0.0  0.3  1.0

Ti V V Sb