data_BeCd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   136.62
_cell_angle_beta   136.62
_cell_angle_gamma   63.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCd2Ru
_chemical_formula_sum   'Be1 Cd2 Ru1'
_cell_volume   64.06
_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  0.91  0.0  0.2  1.0
  Cd  Cd2  1  0.0  0.91  0.2  1.0
  Ru  Ru3  1  0.0  0.0  0.4  1.0

data_BeCd2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   121.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCd2Ru
_chemical_formula_sum   'Be2 Cd4 Ru2'
_cell_volume   128.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cd  Cd1  4  0.25  0.45  0.71  1.0
  Ru  Ru2  2  0.1  0.5  0.6  1.0

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