data_Ca2InSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   26.09
_cell_angle_beta   26.09
_cell_angle_gamma   26.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InSe
_chemical_formula_sum   'Ca2 In1 Se1'
_cell_volume   120.24
_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  0.97  1.0
  Ca  Ca1  1  0.0  0.0  0.82  1.0
  In  In2  1  0.0  0.0  0.89  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ca2InSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.96
_cell_length_b   4.02
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   105.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2InSe
_chemical_formula_sum   'Ca4 In2 Se2'
_cell_volume   240.48
_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  0.03  1.0
  Ca  Ca1  2  0.0  0.0  0.18  1.0
  In  In2  2  0.0  0.0  0.11  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Ca Ca In Se
Ca Ca In Se 0 3 o o + 0 2 o o o 1 2 o o o 
Ca2InSe is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2InSe clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to one In(1) and one Se(1) atom. The Ca(1)-In(1) bond length is 0.68 Å. The Ca(1)-Se(1) bond length is 0.28 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one In(1) atom. The Ca(2)-In(1) bond length is 0.68 Å. In(1) is bonded in a linear geometry to one Ca(1) and one Ca(2) atom. Se(1) is bonded in a single-bond geometry to one Ca(1) atom.