data_Ca2TaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.88
_cell_angle_alpha   100.33
_cell_angle_beta   100.33
_cell_angle_gamma   33.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaPb
_chemical_formula_sum   'Ca2 Ta1 Pb1'
_cell_volume   107.28
_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
  Ca  Ca0  1  0.08  0.0  0.41  1.0
  Ca  Ca1  1  0.96  0.0  0.37  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.02  0.0  0.89  1.0

data_Ca2TaPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.81
_cell_length_c   5.88
_cell_angle_alpha   100.33
_cell_angle_beta   90.0
_cell_angle_gamma   106.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaPb
_chemical_formula_sum   'Ca2 Ta1 Pb1'
_cell_volume   107.28
_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
  Ca  Ca0  1  0.0  0.04  0.63  1.0
  Ca  Ca1  1  0.0  0.92  0.59  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.98  0.11  1.0

Ca Ca Ta Pb