data_KMo3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMo3As
_chemical_formula_sum   'K1 Mo3 As1'
_cell_volume   110.15
_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  K0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.4  0.0  0.4  1.0
  Mo  Mo2  1  0.4  0.4  0.0  1.0
  Mo  Mo3  1  0.0  0.4  0.4  1.0
  As  As4  1  0.4  0.4  0.4  1.0

data_KMo3As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KMo3As
_chemical_formula_sum   'K3 Mo9 As3'
_cell_volume   330.45
_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
  Mo  Mo1  9  0.07  0.53  0.93  1.0
  As  As2  3  0.0  0.0  0.4  1.0

K Mo Mo Mo As
KMo3As crystallizes in the trigonal R3m space group. K(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. All K(1)-Mo(1) bond lengths are 2.69 Å. Mo(1) is bonded in a distorted L-shaped geometry to one K(1) and two equivalent As(1) atoms. There is one shorter (1.90 Å) and one longer (2.89 Å) Mo(1)-As(1) bond length. As(1) is bonded to six equivalent Mo(1) atoms to form distorted corner-sharing AsMo6 octahedra. The corner-sharing octahedra are not tilted.