data_CaTlPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   5.74
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   91.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlPb2
_chemical_formula_sum   'Ca1 Tl1 Pb2'
_cell_volume   120.99
_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  0.15  0.0  0.62  1.0
  Tl  Tl3  1  0.43  0.87  0.65  1.0
  Pb  Pb1  1  0.06  0.87  0.61  1.0
  Pb  Pb2  1  0.07  0.0  0.68  1.0

data_CaTlPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.74
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   91.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlPb2
_chemical_formula_sum   'Ca1 Tl1 Pb2'
_cell_volume   120.99
_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  0.15  0.0  0.62  1.0
  Tl  Tl1  1  0.43  0.87  0.65  1.0
  Pb  Pb2  1  0.06  0.87  0.61  1.0
  Pb  Pb3  1  0.07  0.0  0.68  1.0

Ca Tl Pb Pb
Ca Tl Pb Pb 0 3 o o o 0 1 o - o 0 2 o - o 1 2 o o o 1 3 o + o 2 3 o + o 