data_ZrCdMoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCdMoSe
_chemical_formula_sum   'Zr1 Cd1 Mo1 Se1'
_cell_volume   76.43
_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
  Zr  Zr0  1  0.37  0.37  0.37  1.0
  Cd  Cd3  1  0.05  0.05  0.05  1.0
  Mo  Mo1  1  0.68  0.68  0.68  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrCdMoSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   11.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCdMoSe
_chemical_formula_sum   'Zr3 Cd3 Mo3 Se3'
_cell_volume   229.28
_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
  Zr  Zr0  3  0.0  0.0  0.63  1.0
  Cd  Cd1  3  0.0  0.0  0.95  1.0
  Mo  Mo2  3  0.0  0.0  0.32  1.0
  Se  Se3  3  0.0  0.0  -0.0  1.0

Zr Cd Mo Se
Zr Cd Mo Se 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 
ZrMoCdSe crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 11-coordinate geometry to four equivalent Mo(1), four equivalent Cd(1), and three equivalent Se(1) atoms. There are three shorter (2.76 Å) and one longer (3.69 Å) Zr(1)-Mo(1) bond length. There are three shorter (2.76 Å) and one longer (3.69 Å) Zr(1)-Cd(1) bond length. All Zr(1)-Se(1) bond lengths are 2.78 Å. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), three equivalent Cd(1), and three equivalent Se(1) atoms. All Mo(1)-Cd(1) bond lengths are 2.78 Å. All Mo(1)-Se(1) bond lengths are 2.76 Å. Cd(1) is bonded in a single-bond geometry to four equivalent Zr(1), three equivalent Mo(1), and one Se(1) atom. The Cd(1)-Se(1) bond length is 0.61 Å. Se(1) is bonded in a single-bond geometry to three equivalent Zr(1), three equivalent Mo(1), and one Cd(1) atom.