data_TaNiPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   133.43
_cell_angle_beta   133.43
_cell_angle_gamma   67.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiPb2
_chemical_formula_sum   'Ta1 Ni1 Pb2'
_cell_volume   76.14
_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  0.37  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.09  0.0  0.19  1.0
  Pb  Pb2  1  0.0  0.09  0.19  1.0

data_TaNiPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   123.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaNiPb2
_chemical_formula_sum   'Ta2 Ni2 Pb4'
_cell_volume   152.29
_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  0.63  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  4  0.36  0.46  0.9  1.0

Ta Ni Pb Pb
Ta Ni Pb Pb 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 