data_KBa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Mo
_chemical_formula_sum   'K1 Ba2 Mo1'
_cell_volume   172.41
_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  K2  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.42  0.42  0.42  1.0
  Ba  Ba1  1  0.63  0.63  0.63  1.0
  Mo  Mo3  1  0.21  0.21  0.21  1.0

data_KBa2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBa2Mo
_chemical_formula_sum   'K3 Ba6 Mo3'
_cell_volume   517.22
_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
  Ba  Ba1  3  0.0  0.0  0.37  1.0
  Ba  Ba2  3  0.0  0.0  0.58  1.0
  Mo  Mo3  3  0.0  0.0  0.79  1.0

K Ba Ba Mo
K Ba Ba Mo 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
KBa2Mo crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and four equivalent Mo(1) atoms. All K(1)-Ba(2) bond lengths are 3.66 Å. There is one shorter (3.19 Å) and three longer (4.08 Å) K(1)-Mo(1) bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ba(2) and four equivalent Mo(1) atoms. The Ba(1)-Ba(2) bond length is 3.19 Å. There is one shorter (3.19 Å) and three longer (4.08 Å) Ba(1)-Mo(1) bond lengths. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to three equivalent K(1), one Ba(1), and three equivalent Mo(1) atoms. All Ba(2)-Mo(1) bond lengths are 3.83 Å. Mo(1) is bonded in a distorted linear geometry to four equivalent K(1), three equivalent Ba(2), and four equivalent Ba(1) atoms.