data_Mn4WSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4WSe
_chemical_formula_sum   'Mn4 W1 Se1'
_cell_volume   78.2
_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
  Mn  Mn0  1  0.55  0.55  0.24  1.0
  Mn  Mn1  1  0.55  0.24  0.55  1.0
  Mn  Mn2  1  0.24  0.55  0.55  1.0
  Mn  Mn3  1  0.24  0.24  0.24  1.0
  W  W5  1  0.7  0.7  0.7  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_Mn4WSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   11.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4WSe
_chemical_formula_sum   'Mn12 W3 Se3'
_cell_volume   234.61
_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
  Mn  Mn0  9  0.21  0.1  0.55  1.0
  Mn  Mn1  3  0.0  0.0  0.76  1.0
  W  W2  3  0.0  0.0  0.3  1.0
  Se  Se3  3  0.0  0.0  1.0  1.0

Mn Mn Mn Mn W Se
WMn4Se crystallizes in the trigonal R3m space group. W(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) and three equivalent Se(1) atoms. All W(1)-Mn(1) bond lengths are 2.14 Å. All W(1)-Se(1) bond lengths are 2.79 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one W(1), two equivalent Mn(1), and three equivalent Se(1) atoms. Both Mn(1)-Mn(1) bond lengths are 1.50 Å. There are two shorter (2.79 Å) and one longer (3.21 Å) Mn(1)-Se(1) bond length. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. There is one shorter (2.79 Å) and three longer (2.99 Å) Mn(2)-Se(1) bond lengths. Se(1) is bonded in a 16-coordinate geometry to three equivalent W(1), four equivalent Mn(2), and nine equivalent Mn(1) atoms.