data_CaBeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   139.91
_cell_angle_beta   117.97
_cell_angle_gamma   76.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeBi2
_chemical_formula_sum   'Ca1 Be1 Bi2'
_cell_volume   107.49
_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  Ca3  1  0.0  0.0  0.54  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.98  0.77  1.0
  Bi  Bi2  1  0.98  0.0  0.77  1.0

data_CaBeBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   62.03
_cell_angle_beta   69.96
_cell_angle_gamma   69.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeBi2
_chemical_formula_sum   'Ca1 Be1 Bi2'
_cell_volume   107.49
_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  0.54  -0.0  0.46  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.77  -0.0  0.21  1.0
  Bi  Bi3  1  0.79  0.98  0.23  1.0

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