data_ZrGeMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeMo4
_chemical_formula_sum   'Zr1 Ge1 Mo4'
_cell_volume   105.48
_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  Zr5  1  0.63  0.63  0.63  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.69  0.69  0.81  1.0
  Mo  Mo2  1  0.69  0.81  0.69  1.0
  Mo  Mo3  1  0.81  0.69  0.69  1.0
  Mo  Mo4  1  0.81  0.81  0.81  1.0

data_ZrGeMo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrGeMo4
_chemical_formula_sum   'Zr3 Ge3 Mo12'
_cell_volume   316.44
_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  0.37  1.0
  Ge  Ge1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  9  0.04  0.96  0.27  1.0
  Mo  Mo3  3  0.0  0.0  0.19  1.0

Zr Ge Mo Mo Mo Mo
Zr Ge Mo Mo Mo Mo 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 5 - - - 1 4 - - - 1 4 - - o 1 4 o - - 1 4 - o - 1 3 - - - 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - - - 1 2 - - o 1 2 - o - 1 2 o - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
ZrMo4Ge crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) and three equivalent Mo(2) atoms. All Zr(1)-Mo(1) bond lengths are 1.42 Å. All Zr(1)-Mo(2) bond lengths are 3.63 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 7-coordinate geometry to three equivalent Zr(1), three equivalent Mo(1), and one Ge(1) atom. All Mo(2)-Mo(1) bond lengths are 1.06 Å. The Mo(2)-Ge(1) bond length is 2.50 Å. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Zr(1), one Mo(2), and two equivalent Mo(1) atoms. Both Mo(1)-Mo(1) bond lengths are 0.61 Å. Ge(1) is bonded in a distorted single-bond geometry to one Mo(2) atom.