data_ZnRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   4.18
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnRuSe2
_chemical_formula_sum   'Zn1 Ru1 Se2'
_cell_volume   67.85
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.77  0.0  0.29  1.0
  Se  Se1  1  0.77  0.09  0.0  1.0
  Se  Se2  1  0.0  0.09  0.29  1.0

data_ZnRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.18
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnRuSe2
_chemical_formula_sum   'Zn1 Ru1 Se2'
_cell_volume   67.85
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.77  0.0  0.29  1.0
  Se  Se2  1  0.0  0.09  0.29  1.0
  Se  Se3  1  0.77  0.09  0.0  1.0

Zn Ru Se Se
Zn Ru Se Se 0 2 - o o 1 3 + o o 