data_Ta2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   103.5
_cell_angle_beta   103.5
_cell_angle_gamma   122.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Ni
_chemical_formula_sum   'Ta4 Ni2'
_cell_volume   94.59
_cell_formula_units_Z   2
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  0.13  0.99  0.0  1.0
  Ta  Ta3  1  0.13  0.01  0.43  1.0
  Ta  Ta4  1  0.99  0.11  0.0  1.0
  Ta  Ta5  1  0.99  0.13  0.43  1.0
  Ni  Ni0  1  0.0  0.0  0.22  1.0
  Ni  Ni1  1  0.0  0.0  0.65  1.0

data_Ta2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   76.5
_cell_angle_beta   61.11
_cell_angle_gamma   61.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Ni
_chemical_formula_sum   'Ta4 Ni2'
_cell_volume   94.59
_cell_formula_units_Z   2
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  0.01  0.12  0.57  1.0
  Ta  Ta1  1  0.11  0.88  -0.0  1.0
  Ta  Ta2  1  0.13  0.86  0.57  1.0
  Ta  Ta3  1  0.99  0.14  -0.0  1.0
  Ni  Ni4  1  0.0  0.0  0.35  1.0
  Ni  Ni5  1  0.0  0.0  0.78  1.0

Ta Ta Ta Ta Ni Ni
Ta Ta Ta Ta Ni Ni 0 2 - + o 1 4 o o o 1 3 - o o 1 5 o o o 2 4 + o o 3 4 + o o 3 5 + o o 