data_CaBe2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   43.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Pb
_chemical_formula_sum   'Ca1 Be2 Pb1'
_cell_volume   80.72
_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  Ca2  1  0.0  0.0  0.94  1.0
  Be  Be0  1  0.0  0.0  0.01  1.0
  Be  Be1  1  0.98  0.0  0.3  1.0
  Pb  Pb3  1  0.98  0.0  0.9  1.0

data_CaBe2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.04
_cell_length_c   5.45
_cell_angle_alpha   111.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Pb
_chemical_formula_sum   'Ca1 Be2 Pb1'
_cell_volume   80.72
_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  0.94  0.94  1.0
  Be  Be1  1  0.0  0.01  0.01  1.0
  Be  Be2  1  0.02  0.3  0.3  1.0
  Pb  Pb3  1  0.02  0.9  0.9  1.0

Ca Be Be Pb
Ca Be Be Pb 0 3 - o o 0 1 o o + 1 2 - o o 