data_Ti2VZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   133.15
_cell_angle_beta   133.15
_cell_angle_gamma   68.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VZn
_chemical_formula_sum   'Ti2 V1 Zn1'
_cell_volume   61.09
_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  0.94  0.0  0.02  1.0
  Ti  Ti1  1  0.0  0.94  0.02  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.04  1.0

data_Ti2VZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   124.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2VZn
_chemical_formula_sum   'Ti4 V2 Zn2'
_cell_volume   122.18
_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  4  0.03  0.97  0.08  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  Zn  Zn2  2  0.0  0.0  0.04  1.0

Ti Ti V Zn