data_CaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2
_chemical_formula_sum   'Ca2 Re4'
_cell_volume   113.03
_cell_formula_units_Z   2
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
  Ca  Ca1  1  0.92  0.92  0.92  1.0
  Re  Re2  1  0.88  0.88  0.8  1.0
  Re  Re3  1  0.8  0.88  0.88  1.0
  Re  Re4  1  0.88  0.8  0.88  1.0
  Re  Re5  1  0.8  0.8  0.8  1.0

data_CaRe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   13.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaRe2
_chemical_formula_sum   'Ca6 Re12'
_cell_volume   339.1
_cell_formula_units_Z   6
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
  Ca  Ca1  3  0.0  0.0  0.08  1.0
  Re  Re2  9  0.05  0.03  0.15  1.0
  Re  Re3  3  0.0  0.0  0.2  1.0

Ca Ca Re Re Re Re
Ca Ca Re Re Re Re 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
CaRe2 crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one Ca(2) and three equivalent Re(2) atoms. The Ca(1)-Ca(2) bond length is 1.08 Å. All Ca(1)-Re(2) bond lengths are 3.58 Å. In the second Ca site, Ca(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1) and three equivalent Re(1) atoms. All Ca(2)-Re(1) bond lengths are 0.93 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 2-coordinate geometry to one Ca(2), one Re(2), and two equivalent Re(1) atoms. The Re(1)-Re(2) bond length is 0.76 Å. Both Re(1)-Re(1) bond lengths are 0.44 Å. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Re(1) atoms.