data_TaSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   140.64
_cell_angle_beta   137.94
_cell_angle_gamma   58.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Ni
_chemical_formula_sum   'Ta1 Si2 Ni1'
_cell_volume   54.72
_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  0.82  0.16  1.0
  Si  Si1  1  0.0  0.82  0.06  1.0
  Si  Si2  1  0.0  0.0  0.19  1.0
  Ni  Ni0  1  0.0  0.0  0.81  1.0

data_TaSi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.64
_cell_length_c   5.07
_cell_angle_alpha   111.03
_cell_angle_beta   109.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Ni
_chemical_formula_sum   'Ta1 Si2 Ni1'
_cell_volume   54.72
_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  Ta0  1  0.18  0.34  0.34  1.0
  Si  Si1  1  0.0  0.19  0.19  1.0
  Si  Si2  1  0.18  0.24  0.24  1.0
  Ni  Ni3  1  0.0  0.81  0.81  1.0

Ta Si Si Ni
Ta Si Si Ni 0 1 o o o 1 2 o + o 1 3 o + - 2 3 o o - 