data_LaTa2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   134.58
_cell_angle_beta   134.58
_cell_angle_gamma   66.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTa2Pb
_chemical_formula_sum   'La1 Ta2 Pb1'
_cell_volume   94.9
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.22  0.41  1.0
  Ta  Ta3  1  0.22  0.0  0.41  1.0
  Pb  Pb1  1  0.0  0.0  0.82  1.0

data_LaTa2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   123.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTa2Pb
_chemical_formula_sum   'La2 Ta4 Pb2'
_cell_volume   189.8
_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
  La  La0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  4  0.39  0.39  0.19  1.0
  Pb  Pb2  2  0.0  0.0  0.82  1.0

La Ta Ta Pb
La Ta Ta Pb 0 3 o o - 1 2 o o o 