data_Ti(VZn)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   144.36
_cell_angle_beta   144.36
_cell_angle_gamma   51.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(VZn)2
_chemical_formula_sum   'Ti1 V2 Zn2'
_cell_volume   78.56
_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  0.0  0.5  1.0
  V  V2  1  0.0  0.0  0.59  1.0
  Zn  Zn3  1  0.0  0.88  0.77  1.0
  Zn  Zn4  1  0.88  0.0  0.77  1.0

data_Ti(VZn)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   115.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti(VZn)2
_chemical_formula_sum   'Ti2 V4 Zn4'
_cell_volume   157.11
_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  0.41  1.0
  V  V2  2  0.0  0.0  0.5  1.0
  Zn  Zn3  4  0.44  0.44  0.11  1.0

Ti V V Zn Zn
Ti V V Zn Zn 0 4 - o - 0 3 o - - 1 2 o o o 3 4 - + o 