data_CsNb3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNb3Zn
_chemical_formula_sum   'Cs1 Nb3 Zn1'
_cell_volume   124.82
_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
  Cs  Cs0  1  0.5  0.5  0.5  1.0
  Nb  Nb1  1  0.0  0.5  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.5  1.0
  Nb  Nb3  1  0.5  0.0  0.0  1.0
  Zn  Zn4  1  0.0  0.0  0.0  1.0

data_CsNb3Zn
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   CsNb3Zn
_chemical_formula_sum   'Cs1 Nb3 Zn1'
_cell_volume   124.82
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Cs  Cs0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.5  0.5  1.0
  Zn  Zn2  1  0.5  0.5  0.5  1.0

Cs Nb Nb Nb Zn
Cs Nb Nb Nb Zn 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 4 o o o 1 4 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 + o o 
CsNb3Zn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded to twelve equivalent Nb(1) atoms to form CsNb12 cuboctahedra that share corners with twelve equivalent Cs(1)Nb12 cuboctahedra, faces with six equivalent Cs(1)Nb12 cuboctahedra, and faces with eight equivalent Zn(1)Nb6 octahedra. There are nine shorter (3.53 Å) and three longer (3.54 Å) Cs(1)-Nb(1) bond lengths. Nb(1) is bonded to four equivalent Cs(1) and two equivalent Zn(1) atoms to form a mixture of distorted edge, face, and corner-sharing NbCs4Zn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There is one shorter (2.49 Å) and one longer (2.50 Å) Nb(1)-Zn(1) bond length. Zn(1) is bonded to six equivalent Nb(1) atoms to form ZnNb6 octahedra that share corners with six equivalent Zn(1)Nb6 octahedra and faces with eight equivalent Cs(1)Nb12 cuboctahedra. The corner-sharing octahedra are not tilted.