data_ZrRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.06
_cell_length_c   4.29
_cell_angle_alpha   70.25
_cell_angle_beta   61.55
_cell_angle_gamma   48.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRuSe2
_chemical_formula_sum   'Zr1 Ru1 Se2'
_cell_volume   77.19
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.71  0.33  0.28  1.0
  Se  Se1  1  0.0  0.66  0.14  1.0
  Se  Se2  1  0.71  0.66  0.14  1.0

data_ZrRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.06
_cell_angle_alpha   109.75
_cell_angle_beta   109.75
_cell_angle_gamma   101.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRuSe2
_chemical_formula_sum   'Zr1 Ru1 Se2'
_cell_volume   77.19
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.33  0.32  0.04  1.0
  Se  Se2  1  0.66  0.51  0.38  1.0
  Se  Se3  1  0.66  0.8  0.66  1.0

Zr Ru Se Se