data_TaVNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   4.27
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   94.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVNi2
_chemical_formula_sum   'Ta1 V1 Ni2'
_cell_volume   53.31
_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
  Ta  Ta2  1  0.03  0.14  0.1  1.0
  V  V3  1  0.48  0.0  0.84  1.0
  Ni  Ni0  1  0.01  0.14  0.49  1.0
  Ni  Ni1  1  0.22  0.0  0.32  1.0

data_TaVNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.27
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   94.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVNi2
_chemical_formula_sum   'Ta1 V1 Ni2'
_cell_volume   53.31
_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
  Ta  Ta0  1  0.03  0.14  0.1  1.0
  V  V1  1  0.48  0.0  0.84  1.0
  Ni  Ni2  1  0.01  0.14  0.49  1.0
  Ni  Ni3  1  0.22  0.0  0.32  1.0

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