data_CaY4Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY4Re
_chemical_formula_sum   'Ca1 Y4 Re1'
_cell_volume   172.61
_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  0.5  0.34  0.34  1.0
  Y  Y3  1  0.34  0.34  0.5  1.0
  Y  Y4  1  0.34  0.5  0.34  1.0
  Y  Y5  1  0.5  0.5  0.5  1.0
  Re  Re1  1  0.21  0.21  0.21  1.0

data_CaY4Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaY4Re
_chemical_formula_sum   'Ca3 Y12 Re3'
_cell_volume   517.82
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Y  Y1  9  0.06  0.11  0.61  1.0
  Y  Y2  3  0.0  0.0  0.5  1.0
  Re  Re3  3  0.0  0.0  0.79  1.0

Ca Y Y Y Y Re
CaY4Re crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted tetrahedral geometry to three equivalent Y(1) and one Re(1) atom. All Ca(1)-Y(1) bond lengths are 3.14 Å. The Ca(1)-Re(1) bond length is 3.21 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 2-coordinate geometry to one Ca(1), one Y(2), two equivalent Y(1), and one Re(1) atom. The Y(1)-Y(2) bond length is 1.79 Å. Both Y(1)-Y(1) bond lengths are 1.03 Å. The Y(1)-Re(1) bond length is 2.85 Å. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to three equivalent Y(1) and three equivalent Re(1) atoms. All Y(2)-Re(1) bond lengths are 3.66 Å. Re(1) is bonded in a 7-coordinate geometry to one Ca(1), three equivalent Y(1), and three equivalent Y(2) atoms.