data_Mo4PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo4PSe
_chemical_formula_sum   'Mo4 P1 Se1'
_cell_volume   101.81
_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
  Mo  Mo0  1  0.63  0.78  0.63  1.0
  Mo  Mo1  1  0.78  0.63  0.63  1.0
  Mo  Mo2  1  0.78  0.78  0.78  1.0
  Mo  Mo3  1  0.63  0.63  0.78  1.0
  P  P4  1  0.0  0.0  0.0  1.0
  Se  Se5  1  0.56  0.56  0.56  1.0

data_Mo4PSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mo4PSe
_chemical_formula_sum   'Mo12 P3 Se3'
_cell_volume   305.42
_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
  Mo  Mo0  9  0.05  0.1  0.32  1.0
  Mo  Mo1  3  0.0  0.0  0.22  1.0
  P  P2  3  0.0  0.0  0.0  1.0
  Se  Se3  3  0.0  0.0  0.44  1.0

Mo Mo Mo Mo P Se
Mo4PSe crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent P(1), and one Se(1) atom. The Mo(1)-Mo(2) bond length is 1.41 Å. Both Mo(1)-Mo(1) bond lengths are 0.81 Å. Both Mo(1)-P(1) bond lengths are 2.83 Å. The Mo(1)-Se(1) bond length is 1.62 Å. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to three equivalent Mo(1), one P(1), and three equivalent Se(1) atoms. The Mo(2)-P(1) bond length is 2.78 Å. All Mo(2)-Se(1) bond lengths are 3.33 Å. P(1) is bonded to one Mo(2) and six equivalent Mo(1) atoms to form distorted corner-sharing PMo7 hexagonal pyramids. Se(1) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Mo(2) atoms.