data_CaNb2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.7
_cell_length_b   9.7
_cell_length_c   9.7
_cell_angle_alpha   18.54
_cell_angle_beta   18.54
_cell_angle_gamma   18.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Re
_chemical_formula_sum   'Ca1 Nb2 Re1'
_cell_volume   80.63
_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  0.96  1.0
  Nb  Nb1  1  0.0  0.0  0.3  1.0
  Nb  Nb2  1  0.0  0.0  0.63  1.0
  Re  Re3  1  0.0  0.0  0.99  1.0

data_CaNb2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   3.13
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   100.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNb2Re
_chemical_formula_sum   'Ca2 Nb4 Re2'
_cell_volume   161.25
_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  0.04  1.0
  Nb  Nb1  2  0.0  0.0  0.37  1.0
  Nb  Nb2  2  0.0  0.0  0.7  1.0
  Re  Re3  2  0.0  0.0  0.01  1.0

Ca Nb Nb Re
Ca Nb Nb Re 0 3 o o o 0 1 o o + 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o - 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
CaNb2Re crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a single-bond geometry to one Nb(2) and one Re(1) atom. The Ca(1)-Nb(2) bond length is 3.22 Å. The Ca(1)-Re(1) bond length is 0.26 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Nb(2), six equivalent Nb(1), and one Re(1) atom. The Nb(1)-Nb(2) bond length is 3.19 Å. All Nb(1)-Nb(1) bond lengths are 3.13 Å. The Nb(1)-Re(1) bond length is 3.04 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Nb(1) atom. Re(1) is bonded in a single-bond geometry to one Ca(1) and one Nb(1) atom.