data_CaY2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   128.21
_cell_angle_beta   116.99
_cell_angle_gamma   85.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Re
_chemical_formula_sum   'Ca1 Y2 Re1'
_cell_volume   99.84
_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  0.0  1.0
  Y  Y2  1  0.32  0.0  0.13  1.0
  Y  Y3  1  0.0  0.77  0.75  1.0
  Re  Re1  1  0.0  0.0  0.89  1.0

data_CaY2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   63.01
_cell_angle_beta   64.11
_cell_angle_gamma   64.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Re
_chemical_formula_sum   'Ca1 Y2 Re1'
_cell_volume   99.84
_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  0.0  1.0
  Y  Y1  1  0.0  0.68  0.13  1.0
  Y  Y2  1  0.77  0.0  0.98  1.0
  Re  Re3  1  0.0  0.0  0.89  1.0

Ca Y Y Re
Ca Y Y Re 0 3 o o - 0 1 o o o 0 2 o - - 1 2 o - - 1 3 o o - 2 3 o + o 
CaY2Re is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaY2Re cluster. Ca(1) is bonded in a single-bond geometry to one Y(1) and one Re(1) atom. The Ca(1)-Y(1) bond length is 1.50 Å. The Ca(1)-Re(1) bond length is 0.61 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 1-coordinate geometry to one Ca(1) atom. In the second Y site, Y(2) is bonded in a distorted single-bond geometry to one Re(1) atom. The Y(2)-Re(1) bond length is 0.95 Å. Re(1) is bonded in a distorted L-shaped geometry to one Ca(1) and one Y(2) atom.