data_Zr2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RuSe
_chemical_formula_sum   'Zr2 Ru1 Se1'
_cell_volume   74.9
_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  Zr2  1  0.62  0.62  0.88  1.0
  Zr  Zr3  1  0.62  0.62  0.22  1.0
  Ru  Ru0  1  0.0  0.0  0.55  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Zr2RuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2RuSe
_chemical_formula_sum   'Zr4 Ru2 Se2'
_cell_volume   149.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.12  0.5  0.22  1.0
  Zr  Zr1  2  0.12  0.5  0.88  1.0
  Ru  Ru2  2  0.0  0.0  0.55  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Zr Zr Ru Se
Zr2RuSe crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to four equivalent Ru(1) and one Se(1) atom. There are a spread of Zr(1)-Ru(1) bond distances ranging from 2.90-3.70 Å. The Zr(1)-Se(1) bond length is 1.94 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to four equivalent Ru(1) and one Se(1) atom. There are a spread of Zr(2)-Ru(1) bond distances ranging from 2.90-3.70 Å. The Zr(2)-Se(1) bond length is 2.32 Å. Ru(1) is bonded in a 13-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), four equivalent Ru(1), and one Se(1) atom. All Ru(1)-Ru(1) bond lengths are 3.25 Å. The Ru(1)-Se(1) bond length is 3.22 Å. Se(1) is bonded in a 1-coordinate geometry to one Zr(1), one Zr(2), and one Ru(1) atom.