data_BeFePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   3.28
_cell_angle_alpha   94.79
_cell_angle_beta   94.79
_cell_angle_gamma   94.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFePb2
_chemical_formula_sum   'Be1 Fe1 Pb2'
_cell_volume   81.27
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.41  0.0  0.0  1.0
  Pb  Pb2  1  0.5  0.83  0.63  1.0
  Pb  Pb3  1  0.5  0.17  0.63  1.0

data_BeFePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   94.09
_cell_angle_beta   94.79
_cell_angle_gamma   94.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFePb2
_chemical_formula_sum   'Be1 Fe1 Pb2'
_cell_volume   81.27
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.41  0.0  1.0
  Pb  Pb2  1  0.63  0.5  0.17  1.0
  Pb  Pb3  1  0.63  0.5  0.83  1.0

Be Fe Pb Pb