data_KFeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeMo2
_chemical_formula_sum   'K1 Fe1 Mo2'
_cell_volume   63.62
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.17  0.17  0.17  1.0
  Mo  Mo2  1  0.75  0.75  0.75  1.0
  Mo  Mo3  1  0.58  0.58  0.58  1.0

data_KFeMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KFeMo2
_chemical_formula_sum   'K3 Fe3 Mo6'
_cell_volume   190.87
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Fe  Fe1  3  0.0  0.0  0.83  1.0
  Mo  Mo2  3  0.0  0.0  0.25  1.0
  Mo  Mo3  3  0.0  0.0  0.42  1.0

K Fe Mo Mo
K Fe Mo Mo 0 1 o o o 2 3 o o o 
KMo2Fe crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Mo(2), four equivalent Mo(1), and one Fe(1) atom. All K(1)-Mo(2) bond lengths are 2.74 Å. There is one shorter (2.71 Å) and three longer (2.75 Å) K(1)-Mo(1) bond lengths. The K(1)-Fe(1) bond length is 1.85 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to four equivalent K(1), one Mo(2), and three equivalent Fe(1) atoms. The Mo(1)-Mo(2) bond length is 1.85 Å. All Mo(1)-Fe(1) bond lengths are 2.74 Å. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to three equivalent K(1), one Mo(1), and three equivalent Fe(1) atoms. All Mo(2)-Fe(1) bond lengths are 2.74 Å. Fe(1) is bonded in a single-bond geometry to one K(1), three equivalent Mo(1), and three equivalent Mo(2) atoms.