data_CaNiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.31
_cell_length_c   3.66
_cell_angle_alpha   75.32
_cell_angle_beta   65.74
_cell_angle_gamma   38.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiSe
_chemical_formula_sum   'Ca1 Ni1 Se1'
_cell_volume   62.18
_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  0.22  0.91  0.62  1.0
  Ni  Ni1  1  0.22  0.91  0.83  1.0
  Se  Se2  1  0.22  0.91  0.83  1.0

data_CaNiSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   9.64
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   127.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNiSe
_chemical_formula_sum   'Ca2 Ni2 Se2'
_cell_volume   124.37
_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  0.12  0.5  0.84  1.0
  Ni  Ni1  2  0.33  0.5  0.05  1.0
  Se  Se2  2  0.33  0.5  0.05  1.0

CaNiSe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaNiSe clusters. Ca(1) is bonded in a single-bond geometry to one Se(1) atom. The Ca(1)-Se(1) bond length is 0.75 Å. Ni(1) is bonded in a single-bond geometry to one Se(1) atom. The Ni(1)-Se(1) bond length is 0.01 Å. Se(1) is bonded in a linear geometry to one Ca(1) and one Ni(1) atom.