data_Ca2ZrPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   5.63
_cell_angle_alpha   112.84
_cell_angle_beta   112.84
_cell_angle_gamma   32.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrPb
_chemical_formula_sum   'Ca2 Zr1 Pb1'
_cell_volume   121.76
_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  0.39  0.0  0.01  1.0
  Ca  Ca1  1  0.21  0.0  0.55  1.0
  Zr  Zr3  1  0.08  0.0  0.83  1.0
  Pb  Pb2  1  0.42  0.0  0.48  1.0

data_Ca2ZrPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.63
_cell_length_c   6.63
_cell_angle_alpha   112.84
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrPb
_chemical_formula_sum   'Ca2 Zr1 Pb1'
_cell_volume   121.76
_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  0.01  0.39  1.0
  Ca  Ca1  1  0.0  0.55  0.21  1.0
  Zr  Zr2  1  0.0  0.83  0.08  1.0
  Pb  Pb3  1  0.0  0.48  0.42  1.0

Ca Ca Zr Pb