data_Ta5Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   6.28
_cell_angle_alpha   107.16
_cell_angle_beta   107.16
_cell_angle_gamma   35.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Ni
_chemical_formula_sum   'Ta5 Ni1'
_cell_volume   102.39
_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  Ta1  1  0.17  0.0  0.96  1.0
  Ta  Ta2  1  0.12  0.0  0.01  1.0
  Ta  Ta3  1  0.03  0.0  0.99  1.0
  Ta  Ta4  1  0.26  0.0  0.97  1.0
  Ta  Ta5  1  0.22  0.0  0.01  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Ta5Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.43
_cell_length_c   6.28
_cell_angle_alpha   107.16
_cell_angle_beta   90.0
_cell_angle_gamma   107.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Ni
_chemical_formula_sum   'Ta5 Ni1'
_cell_volume   102.39
_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  0.0  0.74  0.03  1.0
  Ta  Ta1  1  0.0  0.78  0.99  1.0
  Ta  Ta2  1  0.0  0.83  0.04  1.0
  Ta  Ta3  1  0.0  0.88  0.99  1.0
  Ta  Ta4  1  0.0  0.97  0.01  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

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