data_Ta2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48
_cell_length_b   10.48
_cell_length_c   10.48
_cell_angle_alpha   15.39
_cell_angle_beta   15.39
_cell_angle_gamma   15.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Ni3
_chemical_formula_sum   'Ta2 Ni3'
_cell_volume   70.72
_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  Ta3  1  0.0  0.0  0.5  1.0
  Ta  Ta4  1  0.0  0.0  0.57  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.15  1.0
  Ni  Ni2  1  0.0  0.0  0.93  1.0

data_Ta2Ni3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   2.81
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   98.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2Ni3
_chemical_formula_sum   'Ta4 Ni6'
_cell_volume   141.44
_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
  Ta  Ta0  2  0.0  0.0  0.43  1.0
  Ta  Ta1  2  0.0  0.0  0.5  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Ni  Ni3  2  0.0  0.0  0.07  1.0
  Ni  Ni4  2  0.0  0.0  0.85  1.0

Ta Ta Ni Ni Ni