data_GeMo4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeMo4Se
_chemical_formula_sum   'Ge1 Mo4 Se1'
_cell_volume   103.53
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.64  0.64  0.81  1.0
  Mo  Mo2  1  0.64  0.81  0.64  1.0
  Mo  Mo3  1  0.81  0.64  0.64  1.0
  Mo  Mo4  1  0.81  0.81  0.81  1.0
  Se  Se5  1  0.59  0.59  0.59  1.0

data_GeMo4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GeMo4Se
_chemical_formula_sum   'Ge3 Mo12 Se3'
_cell_volume   310.59
_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
  Ge  Ge0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  9  0.06  0.11  0.3  1.0
  Mo  Mo2  3  0.0  0.0  0.19  1.0
  Se  Se3  3  0.0  0.0  0.41  1.0

Ge Mo Mo Mo Mo Se
Ge Mo Mo Mo Mo Se 0 4 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 3 - - o 0 3 - o - 0 2 - - o 0 2 o - - 0 1 - o - 0 1 o - - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
Mo4GeSe crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Se(1) atom. The Mo(1)-Mo(2) bond length is 1.52 Å. Both Mo(1)-Mo(1) bond lengths are 0.88 Å. The Mo(1)-Se(1) bond length is 1.49 Å. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to three equivalent Mo(1), one Ge(1), and three equivalent Se(1) atoms. The Mo(2)-Ge(1) bond length is 2.45 Å. All Mo(2)-Se(1) bond lengths are 3.38 Å. Ge(1) is bonded in a distorted single-bond geometry to one Mo(2) atom. Se(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) and three equivalent Mo(2) atoms.