data_Mn3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   3.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Si
_chemical_formula_sum   'Mn3 Si1'
_cell_volume   43.91
_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  0.4  0.4  0.4  1.0
  Mn  Mn1  1  0.2  0.2  0.2  1.0
  Mn  Mn2  1  0.8  0.8  0.8  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Mn3Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn3Si
_chemical_formula_sum   'Mn9 Si3'
_cell_volume   131.73
_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  3  0.0  0.0  0.2  1.0
  Mn  Mn1  3  0.0  0.0  0.6  1.0
  Mn  Mn2  3  0.0  0.0  0.8  1.0
  Si  Si3  3  0.0  0.0  0.0  1.0

Mn Mn Mn Si
Mn Mn Mn Si 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 - - o 1 2 - o - 1 2 o - - 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
Mn3Si crystallizes in the trigonal R3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to three equivalent Mn(3), four equivalent Mn(2), and three equivalent Si(1) atoms. All Mn(1)-Mn(3) bond lengths are 2.38 Å. There is one shorter (1.94 Å) and three longer (2.63 Å) Mn(1)-Mn(2) bond lengths. All Mn(1)-Si(1) bond lengths are 2.38 Å. In the second Mn site, Mn(2) is bonded in a 1-coordinate geometry to four equivalent Mn(1) and one Si(1) atom. The Mn(2)-Si(1) bond length is 1.94 Å. In the third Mn site, Mn(3) is bonded in a single-bond geometry to three equivalent Mn(1) and one Si(1) atom. The Mn(3)-Si(1) bond length is 1.94 Å. Si(1) is bonded in a 2-coordinate geometry to one Mn(2), one Mn(3), and three equivalent Mn(1) atoms.