data_Ca2FePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   124.3
_cell_angle_beta   124.3
_cell_angle_gamma   82.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FePb
_chemical_formula_sum   'Ca2 Fe1 Pb1'
_cell_volume   93.01
_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
  Ca  Ca1  1  0.44  0.0  0.96  1.0
  Fe  Fe2  1  0.0  0.0  0.92  1.0
  Pb  Pb3  1  0.0  0.44  0.96  1.0

data_Ca2FePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.22
_cell_angle_alpha   117.85
_cell_angle_beta   117.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FePb
_chemical_formula_sum   'Ca2 Fe1 Pb1'
_cell_volume   93.01
_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
  Ca  Ca1  1  0.96  0.52  0.52  1.0
  Fe  Fe2  1  0.92  0.92  0.92  1.0
  Pb  Pb3  1  0.52  0.96  0.52  1.0

Ca Ca Fe Pb