data_Ca2CrRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.37
_cell_length_b   10.37
_cell_length_c   10.37
_cell_angle_alpha   16.38
_cell_angle_beta   16.38
_cell_angle_gamma   16.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrRe
_chemical_formula_sum   'Ca2 Cr1 Re1'
_cell_volume   77.26
_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  0.71  1.0
  Ca  Ca1  1  0.0  0.0  0.97  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.34  1.0

data_Ca2CrRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   2.95
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   99.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2CrRe
_chemical_formula_sum   'Ca4 Cr2 Re2'
_cell_volume   154.52
_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  0.03  1.0
  Ca  Ca1  2  0.0  0.0  0.29  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Re  Re3  2  0.0  0.0  0.66  1.0

Ca Ca Cr Re
Ca2CrRe crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Ca(2), six equivalent Ca(1), and one Re(1) atom to form distorted CaCa7Re hexagonal bipyramids that share corners with six equivalent Ca(1)Ca7Re hexagonal bipyramids, edges with six equivalent Re(1)CaCrRe6 hexagonal bipyramids, and edges with twelve equivalent Ca(1)Ca7Re hexagonal bipyramids. The Ca(1)-Ca(2) bond length is 2.76 Å. All Ca(1)-Ca(1) bond lengths are 2.95 Å. The Ca(1)-Re(1) bond length is 3.81 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(1) and one Cr(1) atom. The Ca(2)-Cr(1) bond length is 0.29 Å. Cr(1) is bonded in a single-bond geometry to one Ca(2) and one Re(1) atom. The Cr(1)-Re(1) bond length is 3.51 Å. Re(1) is bonded to one Ca(1), one Cr(1), and six equivalent Re(1) atoms to form ReCaCrRe6 hexagonal bipyramids that share corners with six equivalent Re(1)CaCrRe6 hexagonal bipyramids, edges with six equivalent Ca(1)Ca7Re hexagonal bipyramids, and edges with twelve equivalent Re(1)CaCrRe6 hexagonal bipyramids. All Re(1)-Re(1) bond lengths are 2.95 Å.