data_CdMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdMoAs2
_chemical_formula_sum   'Cd1 Mo1 As2'
_cell_volume   72.79
_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
  Cd  Cd2  1  0.31  0.31  0.31  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.66  0.66  0.66  1.0
  As  As1  1  0.97  0.97  0.97  1.0

data_CdMoAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   11.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdMoAs2
_chemical_formula_sum   'Cd3 Mo3 As6'
_cell_volume   218.37
_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
  Cd  Cd0  3  0.0  0.0  0.69  1.0
  Mo  Mo1  3  0.0  0.0  0.0  1.0
  As  As2  3  0.0  0.0  0.03  1.0
  As  As3  3  0.0  0.0  0.34  1.0

Cd Mo As As
Cd Mo As As 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 - - - 1 2 o - - 1 2 - o - 1 2 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
MoCdAs2 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a single-bond geometry to four equivalent Cd(1) and one As(2) atom. There are three shorter (2.71 Å) and one longer (3.60 Å) Mo(1)-Cd(1) bond length. The Mo(1)-As(2) bond length is 0.33 Å. Cd(1) is bonded in a 10-coordinate geometry to four equivalent Mo(1), three equivalent As(1), and three equivalent As(2) atoms. All Cd(1)-As(1) bond lengths are 2.71 Å. All Cd(1)-As(2) bond lengths are 2.71 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted trigonal planar geometry to three equivalent Cd(1) atoms. In the second As site, As(2) is bonded in a single-bond geometry to one Mo(1) and three equivalent Cd(1) atoms.