data_Ca2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReSe
_chemical_formula_sum   'Ca2 Re1 Se1'
_cell_volume   88.1
_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  0.63  0.05  0.65  1.0
  Ca  Ca1  1  0.63  0.95  0.65  1.0
  Re  Re2  1  0.25  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ca2ReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   103.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReSe
_chemical_formula_sum   'Ca2 Re1 Se1'
_cell_volume   88.1
_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  0.65  0.63  0.05  1.0
  Ca  Ca1  1  0.65  0.63  0.95  1.0
  Re  Re2  1  0.0  0.25  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ca Ca Re Se
Ca2ReSe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2ReSe cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2) atom. The Ca(1)-Ca(2) bond length is 0.55 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Se(1) atom. The Ca(2)-Se(1) bond length is 2.24 Å. Re(1) is bonded in a 1-coordinate geometry to one Se(1) atom. The Re(1)-Se(1) bond length is 1.31 Å. Se(1) is bonded in a 2-coordinate geometry to one Ca(2) and one Re(1) atom.