data_CaCrRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrRe2
_chemical_formula_sum   'Ca1 Cr1 Re2'
_cell_volume   70.69
_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  0.73  1.0
  Cr  Cr1  1  0.55  0.55  0.05  1.0
  Re  Re2  1  0.0  0.0  0.3  1.0
  Re  Re3  1  0.55  0.55  0.42  1.0

data_CaCrRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCrRe2
_chemical_formula_sum   'Ca2 Cr2 Re4'
_cell_volume   141.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.73  1.0
  Cr  Cr1  2  0.05  0.5  0.05  1.0
  Re  Re2  2  0.0  0.0  0.3  1.0
  Re  Re3  2  0.05  0.5  0.42  1.0

Ca Cr Re Re
Ca Cr Re Re 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - - + 0 1 - o + 0 1 o - + 0 1 o o + 0 0 + o o 0 0 o + o 0 2 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 
CaCrRe2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 13-coordinate geometry to four equivalent Ca(1), four equivalent Cr(1), one Re(1), and four equivalent Re(2) atoms. All Ca(1)-Ca(1) bond lengths are 3.09 Å. There are a spread of Ca(1)-Cr(1) bond distances ranging from 3.05-3.32 Å. The Ca(1)-Re(1) bond length is 3.24 Å. There are a spread of Ca(1)-Re(2) bond distances ranging from 3.06-3.33 Å. Cr(1) is bonded in a 13-coordinate geometry to four equivalent Ca(1), four equivalent Cr(1), one Re(2), and four equivalent Re(1) atoms. All Cr(1)-Cr(1) bond lengths are 3.09 Å. The Cr(1)-Re(2) bond length is 2.76 Å. There are a spread of Cr(1)-Re(1) bond distances ranging from 2.71-3.02 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 9-coordinate geometry to one Ca(1), four equivalent Cr(1), and four equivalent Re(2) atoms. There are a spread of Re(1)-Re(2) bond distances ranging from 2.19-2.55 Å. In the second Re site, Re(2) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one Cr(1), and four equivalent Re(1) atoms.