data_CsZrMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsZrMo3
_chemical_formula_sum   'Cs1 Zr1 Mo3'
_cell_volume   116.68
_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  0.44  0.44  0.44  1.0
  Zr  Zr4  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.44  0.0  0.44  1.0
  Mo  Mo2  1  0.44  0.44  0.0  1.0
  Mo  Mo3  1  0.0  0.44  0.44  1.0

data_CsZrMo3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsZrMo3
_chemical_formula_sum   'Cs3 Zr3 Mo9'
_cell_volume   350.04
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.44  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  9  0.04  0.52  0.96  1.0

Cs Zr Mo Mo Mo
Cs Zr Mo Mo Mo 0 4 o o o 0 2 o o o 0 3 o o o 0 1 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - o o 1 2 o o - 1 2 o o o 1 4 o - - 1 4 o - o 1 4 o o - 1 4 o o o 
CsZrMo3 crystallizes in the trigonal R3m space group. Cs(1) is bonded to six equivalent Mo(1) atoms to form CsMo6 octahedra that share corners with six equivalent Cs(1)Mo6 octahedra and faces with eight equivalent Zr(1)Mo12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.17 Å) and three longer (2.72 Å) Cs(1)-Mo(1) bond lengths. Zr(1) is bonded to twelve equivalent Mo(1) atoms to form distorted ZrMo12 cuboctahedra that share corners with twelve equivalent Zr(1)Mo12 cuboctahedra, faces with six equivalent Zr(1)Mo12 cuboctahedra, and faces with eight equivalent Cs(1)Mo6 octahedra. There are a spread of Zr(1)-Mo(1) bond distances ranging from 3.06-3.85 Å. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1) and four equivalent Zr(1) atoms.