data_Na2CaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   6.24
_cell_angle_alpha   102.17
_cell_angle_beta   102.17
_cell_angle_gamma   38.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaPb
_chemical_formula_sum   'Na2 Ca1 Pb1'
_cell_volume   130.36
_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
  Na  Na1  1  0.74  0.0  0.91  1.0
  Na  Na2  1  0.62  0.0  0.58  1.0
  Ca  Ca0  1  0.09  0.0  0.81  1.0
  Pb  Pb3  1  0.96  0.0  0.92  1.0

data_Na2CaPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   5.9
_cell_length_c   6.24
_cell_angle_alpha   102.17
_cell_angle_beta   90.0
_cell_angle_gamma   109.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaPb
_chemical_formula_sum   'Na2 Ca1 Pb1'
_cell_volume   130.36
_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
  Na  Na0  1  0.0  0.26  0.09  1.0
  Na  Na1  1  0.0  0.38  0.42  1.0
  Ca  Ca2  1  0.0  0.91  0.19  1.0
  Pb  Pb3  1  0.0  0.04  0.08  1.0

Na Na Ca Pb
Na Na Ca Pb 0 3 o o o 0 1 o o o 2 3 - o o 