data_BeCdB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   133.92
_cell_angle_beta   106.97
_cell_angle_gamma   90.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCdB2
_chemical_formula_sum   'Be1 Cd1 B2'
_cell_volume   51.75
_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  Be2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.0  0.55  0.0  1.0
  B  B0  1  0.0  0.78  0.01  1.0
  B  B1  1  0.68  0.78  0.0  1.0

data_BeCdB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   73.03
_cell_angle_beta   66.96
_cell_angle_gamma   66.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCdB2
_chemical_formula_sum   'Be1 Cd1 B2'
_cell_volume   51.75
_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
  Cd  Cd1  1  -0.0  0.0  0.55  1.0
  B  B2  1  0.01  0.0  0.77  1.0
  B  B3  1  0.32  0.68  0.78  1.0

Be Cd B B
Be Cd B B 0 2 o - o 0 3 - - o 1 2 o o o 1 3 - o o 2 3 - o o 