data_TaSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   8.13
_cell_angle_alpha   20.42
_cell_angle_beta   20.42
_cell_angle_gamma   20.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Ni
_chemical_formula_sum   'Ta1 Si2 Ni1'
_cell_volume   57.18
_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  0.96  1.0
  Si  Si1  1  0.0  0.0  0.73  1.0
  Si  Si2  1  0.0  0.0  0.78  1.0
  Ni  Ni0  1  0.0  0.0  0.19  1.0

data_TaSi2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   2.88
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   101.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSi2Ni
_chemical_formula_sum   'Ta2 Si4 Ni2'
_cell_volume   114.36
_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  0.04  1.0
  Si  Si1  2  0.0  0.0  0.22  1.0
  Si  Si2  2  0.0  0.0  0.27  1.0
  Ni  Ni3  2  0.0  0.0  0.81  1.0

Ta Si Si Ni