data_BeCrCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.27
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   105.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrCd2
_chemical_formula_sum   'Be1 Cr1 Cd2'
_cell_volume   68.42
_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
  Cr  Cr3  1  0.25  0.0  0.68  1.0
  Cd  Cd1  1  0.76  0.14  0.26  1.0
  Cd  Cd2  1  0.74  0.14  0.09  1.0

data_BeCrCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.27
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   105.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrCd2
_chemical_formula_sum   'Be1 Cr1 Cd2'
_cell_volume   68.42
_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
  Cr  Cr1  1  0.25  0.0  0.68  1.0
  Cd  Cd2  1  0.74  0.14  0.09  1.0
  Cd  Cd3  1  0.76  0.14  0.26  1.0

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