data_CrIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIn2Se
_chemical_formula_sum   'Cr1 In2 Se1'
_cell_volume   91.74
_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
  Cr  Cr0  1  0.0  0.0  0.93  1.0
  In  In1  1  0.66  0.66  0.01  1.0
  In  In2  1  0.0  0.0  0.12  1.0
  Se  Se3  1  0.66  0.66  0.87  1.0

data_CrIn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrIn2Se
_chemical_formula_sum   'Cr2 In4 Se2'
_cell_volume   183.48
_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
  Cr  Cr0  2  0.0  0.0  0.93  1.0
  In  In1  2  0.0  0.0  0.12  1.0
  In  In2  2  0.16  0.5  0.01  1.0
  Se  Se3  2  0.16  0.5  0.87  1.0

Cr In In Se
Cr In In Se 0 3 - - o 0 1 - - + 0 2 o o + 1 3 o o - 1 2 + + o 
CrIn2Se crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CrIn2Se clusters. Cr(1) is bonded in a 2-coordinate geometry to one In(2) and one Se(1) atom. The Cr(1)-In(2) bond length is 1.58 Å. The Cr(1)-Se(1) bond length is 1.70 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a single-bond geometry to one Se(1) atom. The In(1)-Se(1) bond length is 1.25 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to one Cr(1) atom. Se(1) is bonded in a distorted single-bond geometry to one Cr(1) and one In(1) atom.