data_BeCd2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCd2Cl
_chemical_formula_sum   'Be1 Cd2 Cl1'
_cell_volume   80.27
_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  0.81  0.88  0.48  1.0
  Cd  Cd2  1  0.81  0.12  0.48  1.0
  Cl  Cl3  1  0.61  0.0  0.0  1.0

data_BeCd2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.96
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeCd2Cl
_chemical_formula_sum   'Be1 Cd2 Cl1'
_cell_volume   80.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.48  0.12  0.81  1.0
  Cl  Cl2  1  0.0  0.0  0.61  1.0

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