data_LaBeCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.11
_cell_angle_alpha   110.75
_cell_angle_beta   110.75
_cell_angle_gamma   54.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeCd2
_chemical_formula_sum   'La1 Be1 Cd2'
_cell_volume   94.92
_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
  La  La3  1  0.94  0.0  0.93  1.0
  Be  Be0  1  0.09  0.0  0.06  1.0
  Cd  Cd1  1  0.59  0.0  0.14  1.0
  Cd  Cd2  1  0.48  0.0  0.88  1.0

data_LaBeCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.55
_cell_length_c   6.11
_cell_angle_alpha   110.75
_cell_angle_beta   90.0
_cell_angle_gamma   117.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeCd2
_chemical_formula_sum   'La1 Be1 Cd2'
_cell_volume   94.92
_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
  La  La0  1  0.0  0.06  0.07  1.0
  Be  Be1  1  0.0  0.91  0.94  1.0
  Cd  Cd2  1  0.0  0.41  0.86  1.0
  Cd  Cd3  1  0.0  0.52  0.12  1.0

La Be Cd Cd
La Be Cd Cd 0 1 + o + 2 3 o o - 