data_Ca2ZrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSe
_chemical_formula_sum   'Ca2 Zr1 Se1'
_cell_volume   114.36
_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
  Ca  Ca0  1  0.0  0.0  0.71  1.0
  Ca  Ca1  1  0.78  0.78  0.8  1.0
  Zr  Zr3  1  0.78  0.78  0.19  1.0
  Se  Se2  1  0.0  0.0  0.9  1.0

data_Ca2ZrSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ZrSe
_chemical_formula_sum   'Ca4 Zr2 Se2'
_cell_volume   228.72
_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
  Ca  Ca0  2  0.0  0.0  0.71  1.0
  Ca  Ca1  2  0.28  0.5  0.8  1.0
  Zr  Zr2  2  0.28  0.5  0.19  1.0
  Se  Se3  2  0.0  0.0  0.9  1.0

Ca Ca Zr Se
Ca2ZrSe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2ZrSe clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Se(1) atom. The Ca(1)-Ca(2) bond length is 1.36 Å. The Ca(1)-Se(1) bond length is 1.73 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(1) and one Se(1) atom. The Ca(2)-Se(1) bond length is 1.47 Å. Zr(1) is bonded in a single-bond geometry to one Se(1) atom. The Zr(1)-Se(1) bond length is 2.79 Å. Se(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and one Zr(1) atom.