data_Zn2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2RuSe
_chemical_formula_sum   'Zn2 Ru1 Se1'
_cell_volume   62.22
_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  Zn2  1  0.27  0.97  0.55  1.0
  Zn  Zn3  1  0.27  0.03  0.55  1.0
  Ru  Ru0  1  0.55  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Zn2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   114.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2RuSe
_chemical_formula_sum   'Zn2 Ru1 Se1'
_cell_volume   62.22
_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  0.55  0.27  0.03  1.0
  Zn  Zn1  1  0.55  0.27  0.97  1.0
  Ru  Ru2  1  -0.0  0.55  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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