data_CaCoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   144.66
_cell_angle_beta   144.66
_cell_angle_gamma   50.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoSe
_chemical_formula_sum   'Ca1 Co1 Se1'
_cell_volume   58.98
_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  0.01  1.0
  Co  Co1  1  0.0  0.0  0.96  1.0
  Se  Se2  1  0.0  0.0  0.18  1.0

data_CaCoSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   115.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCoSe
_chemical_formula_sum   'Ca2 Co2 Se2'
_cell_volume   117.96
_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  0.01  0.0  0.01  1.0
  Co  Co1  2  0.46  0.5  0.96  1.0
  Se  Se2  2  0.18  0.0  0.18  1.0

Ca Co Se
Ca Co Se 0 1 o o - 0 2 o o o 
CaCoSe is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaCoSe clusters. Ca(1) is bonded in a linear geometry to one Co(1) and one Se(1) atom. The Ca(1)-Co(1) bond length is 0.28 Å. The Ca(1)-Se(1) bond length is 0.97 Å. Co(1) is bonded in a single-bond geometry to one Ca(1) atom. Se(1) is bonded in a single-bond geometry to one Ca(1) atom.