data_CdRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   28.92
_cell_angle_beta   28.92
_cell_angle_gamma   28.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRuSe2
_chemical_formula_sum   'Cd1 Ru1 Se2'
_cell_volume   83.2
_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
  Cd  Cd0  1  0.0  0.0  0.6  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.7  1.0
  Se  Se3  1  0.0  0.0  0.5  1.0

data_CdRuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   3.69
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdRuSe2
_chemical_formula_sum   'Cd2 Ru2 Se4'
_cell_volume   166.4
_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
  Cd  Cd0  2  -0.0  0.0  0.4  1.0
  Ru  Ru1  2  -0.0  0.0  0.0  1.0
  Se  Se2  2  -0.0  0.0  0.5  1.0
  Se  Se3  2  -0.0  0.0  0.3  1.0

Cd Ru Se Se
Cd Ru Se Se 0 3 o o o 0 2 o o o 1 2 o o - 