data_TiVSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15
_cell_length_b   9.15
_cell_length_c   9.15
_cell_angle_alpha   19.97
_cell_angle_beta   19.97
_cell_angle_gamma   19.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVSn2
_chemical_formula_sum   'Ti1 V1 Sn2'
_cell_volume   78.13
_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  0.44  1.0
  Sn  Sn0  1  0.0  0.0  0.23  1.0
  Sn  Sn1  1  0.0  0.0  0.65  1.0

data_TiVSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   3.17
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   101.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiVSn2
_chemical_formula_sum   'Ti2 V2 Sn4'
_cell_volume   156.25
_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  0.56  1.0
  Sn  Sn2  2  0.0  0.0  0.77  1.0
  Sn  Sn3  2  0.0  0.0  0.35  1.0

Ti V Sn Sn
Ti V Sn Sn 0 2 o o o 1 2 o o o 1 3 o o o 