data_TaNiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiBi2
_chemical_formula_sum   'Ta1 Ni1 Bi2'
_cell_volume   89.69
_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  0.63  0.63  0.83  1.0
  Ni  Ni2  1  0.0  0.0  0.55  1.0
  Bi  Bi0  1  0.0  0.0  0.97  1.0
  Bi  Bi1  1  0.63  0.63  0.79  1.0

data_TaNiBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaNiBi2
_chemical_formula_sum   'Ta2 Ni2 Bi4'
_cell_volume   179.38
_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  0.13  0.5  0.83  1.0
  Ni  Ni1  2  0.0  0.0  0.55  1.0
  Bi  Bi2  2  0.0  0.0  0.97  1.0
  Bi  Bi3  2  0.13  0.5  0.79  1.0

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