data_CaRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   142.8
_cell_angle_beta   121.24
_cell_angle_gamma   71.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Se
_chemical_formula_sum   'Ca1 Re2 Se1'
_cell_volume   82.12
_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  0.49  1.0
  Re  Re1  1  0.74  0.0  0.49  1.0
  Re  Re2  1  0.0  0.0  0.15  1.0
  Se  Se3  1  0.74  0.0  0.13  1.0

data_CaRe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.35
_cell_length_c   5.45
_cell_angle_alpha   119.38
_cell_angle_beta   108.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Se
_chemical_formula_sum   'Ca1 Re2 Se1'
_cell_volume   82.12
_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  0.51  0.51  0.51  1.0
  Re  Re1  1  0.25  0.51  0.25  1.0
  Re  Re2  1  0.85  0.85  0.85  1.0
  Se  Se3  1  0.61  0.87  0.61  1.0

Ca Re Re Se
CaRe2Se crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaRe2Se cluster. Ca(1) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Se(1) atom. The Ca(1)-Re(1) bond length is 1.42 Å. The Ca(1)-Re(2) bond length is 1.82 Å. The Ca(1)-Se(1) bond length is 1.74 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Se(1) atom. The Re(1)-Se(1) bond length is 1.95 Å. In the second Re site, Re(2) is bonded in a 2-coordinate geometry to one Ca(1) and one Se(1) atom. The Re(2)-Se(1) bond length is 1.36 Å. Se(1) is bonded in a 3-coordinate geometry to one Ca(1), one Re(1), and one Re(2) atom.