data_CaNb2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.77
_cell_length_b   9.77
_cell_length_c   9.77
_cell_angle_alpha   18.63
_cell_angle_beta   18.63
_cell_angle_gamma   18.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Re
_chemical_formula_sum   'Ca1 Nb2 Re1'
_cell_volume   83.11
_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
  Nb  Nb1  1  0.0  0.0  0.05  1.0
  Nb  Nb2  1  0.0  0.0  0.73  1.0
  Re  Re3  1  0.0  0.0  0.39  1.0

data_CaNb2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   3.16
_cell_length_c   9.77
_cell_angle_alpha   90.0
_cell_angle_beta   100.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNb2Re
_chemical_formula_sum   'Ca2 Nb4 Re2'
_cell_volume   166.21
_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  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.95  1.0
  Nb  Nb2  2  0.0  0.0  0.27  1.0
  Re  Re3  2  -0.0  0.0  0.61  1.0

Ca Nb Nb Re
CaNb2Re crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a single-bond geometry to one Nb(1) and one Nb(2) atom. The Ca(1)-Nb(1) bond length is 0.51 Å. The Ca(1)-Nb(2) bond length is 2.60 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Ca(1) and one Re(1) atom. The Nb(1)-Re(1) bond length is 3.33 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Re(1) atom. The Nb(2)-Re(1) bond length is 3.33 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one Nb(1); one Nb(2); and six Re(1,1) atoms to form a mixture of distorted edge and corner-sharing ReNb2Re6 hexagonal bipyramids. All Re(1)-Re(1,1) bond lengths are 3.16 Å. In the second Re site, Re(1) is bonded to one Nb(1); one Nb(2); and six Re(1,1) atoms to form a mixture of distorted edge and corner-sharing ReNb2Re6 hexagonal bipyramids. The Re(1)-Nb(1) bond length is 3.33 Å. The Re(1)-Nb(2) bond length is 3.33 Å. Both Re(1)-Re(1) bond lengths are 3.16 Å.