data_CaTePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   4.56
_cell_angle_alpha   108.66
_cell_angle_beta   108.66
_cell_angle_gamma   124.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTePb2
_chemical_formula_sum   'Ca1 Te1 Pb2'
_cell_volume   128.98
_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  0.0  0.0  1.0
  Te  Te3  1  0.2  0.0  0.0  1.0
  Pb  Pb1  1  0.04  0.03  0.66  1.0
  Pb  Pb2  1  0.04  0.97  0.66  1.0

data_CaTePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.67
_cell_length_c   6.86
_cell_angle_alpha   109.17
_cell_angle_beta   108.66
_cell_angle_gamma   92.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTePb2
_chemical_formula_sum   'Ca1 Te1 Pb2'
_cell_volume   128.98
_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  0.0  0.0  1.0
  Te  Te1  1  -0.0  0.0  0.2  1.0
  Pb  Pb2  1  0.63  0.97  0.01  1.0
  Pb  Pb3  1  0.69  0.03  0.07  1.0

Ca Te Pb Pb