data_CuRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   2.85
_cell_angle_alpha   105.01
_cell_angle_beta   105.01
_cell_angle_gamma   114.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu2Se
_chemical_formula_sum   'Cu1 Ru2 Se1'
_cell_volume   58.27
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.69  0.13  0.25  1.0
  Ru  Ru2  1  0.69  0.87  0.25  1.0
  Se  Se3  1  0.74  0.0  0.0  1.0

data_CuRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.82
_cell_length_c   5.06
_cell_angle_alpha   117.56
_cell_angle_beta   105.01
_cell_angle_gamma   92.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu2Se
_chemical_formula_sum   'Cu1 Ru2 Se1'
_cell_volume   58.27
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.12  0.87  0.56  1.0
  Ru  Ru2  1  0.38  0.13  0.82  1.0
  Se  Se3  1  0.0  0.0  0.74  1.0

Cu Ru Ru Se