data_TiVNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   131.72
_cell_angle_beta   131.72
_cell_angle_gamma   70.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVNi2
_chemical_formula_sum   'Ti1 V1 Ni2'
_cell_volume   50.2
_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  0.68  1.0
  Ni  Ni0  1  0.0  0.85  0.84  1.0
  Ni  Ni1  1  0.85  0.0  0.84  1.0

data_TiVNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   125.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiVNi2
_chemical_formula_sum   'Ti2 V2 Ni4'
_cell_volume   100.41
_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  0.32  0.0  0.32  1.0
  Ni  Ni2  4  0.08  0.08  0.0  1.0

Ti V Ni Ni
Ti V Ni Ni 0 3 - o - 0 2 o - - 0 1 o o - 1 3 - o o 1 2 o - o 