data_BeCrCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   6.79
_cell_length_c   6.79
_cell_angle_alpha   23.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrCd2
_chemical_formula_sum   'Be1 Cr1 Cd2'
_cell_volume   64.33
_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  0.34  1.0
  Cr  Cr3  1  0.72  0.0  0.35  1.0
  Cd  Cd1  1  0.72  0.0  0.26  1.0
  Cd  Cd2  1  0.0  0.0  0.07  1.0

data_BeCrCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.44
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrCd2
_chemical_formula_sum   'Be1 Cr1 Cd2'
_cell_volume   64.33
_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  0.66  0.0  0.66  1.0
  Cr  Cr1  1  0.65  0.72  0.65  1.0
  Cd  Cd2  1  0.74  0.72  0.74  1.0
  Cd  Cd3  1  0.93  0.0  0.93  1.0

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