data_CdRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   153.51
_cell_angle_beta   143.27
_cell_angle_gamma   45.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRuSe2
_chemical_formula_sum   'Cd1 Ru1 Se2'
_cell_volume   80.52
_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  0.12  0.76  1.0
  Ru  Ru1  1  0.0  0.0  0.61  1.0
  Se  Se2  1  0.0  0.12  0.37  1.0
  Se  Se3  1  0.0  0.0  0.82  1.0

data_CdRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.23
_cell_length_c   6.72
_cell_angle_alpha   108.36
_cell_angle_beta   103.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRuSe2
_chemical_formula_sum   'Cd1 Ru1 Se2'
_cell_volume   80.52
_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  0.24  0.35  0.35  1.0
  Ru  Ru1  1  0.39  0.39  0.39  1.0
  Se  Se2  1  0.18  0.18  0.18  1.0
  Se  Se3  1  0.63  0.75  0.75  1.0

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