data_ZrTiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79
_cell_length_b   8.79
_cell_length_c   8.79
_cell_angle_alpha   19.74
_cell_angle_beta   19.74
_cell_angle_gamma   19.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiV2
_chemical_formula_sum   'Zr1 Ti1 V2'
_cell_volume   67.73
_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
  Zr  Zr3  1  0.0  0.0  0.81  1.0
  Ti  Ti0  1  0.0  0.0  0.71  1.0
  V  V1  1  0.0  0.0  0.15  1.0
  V  V2  1  0.0  0.0  0.1  1.0

data_ZrTiV2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   3.01
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   101.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiV2
_chemical_formula_sum   'Zr2 Ti2 V4'
_cell_volume   135.46
_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
  Zr  Zr0  2  -0.0  0.0  0.19  1.0
  Ti  Ti1  2  -0.0  0.0  0.29  1.0
  V  V2  2  -0.0  0.0  0.85  1.0
  V  V3  2  -0.0  0.0  0.9  1.0

Zr Ti V V
Zr Ti V V 0 1 o o o 2 3 o o o 