data_MnV4Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnV4Si
_chemical_formula_sum   'Mn1 V4 Si1'
_cell_volume   77.38
_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  0.07  0.07  0.07  1.0
  V  V2  1  0.23  0.23  0.53  1.0
  V  V3  1  0.23  0.53  0.23  1.0
  V  V4  1  0.53  0.23  0.23  1.0
  V  V5  1  0.53  0.53  0.53  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_MnV4Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnV4Si
_chemical_formula_sum   'Mn3 V12 Si3'
_cell_volume   232.13
_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  0.93  1.0
  V  V1  9  0.1  0.2  0.67  1.0
  V  V2  3  0.0  0.0  0.47  1.0
  Si  Si3  3  0.0  0.0  0.0  1.0

Mn V V V V Si
V4MnSi crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to two equivalent V(1), three equivalent V(2), and one Si(1) atom. Both V(1)-V(1) bond lengths are 1.44 Å. There is one shorter (2.50 Å) and two longer (2.90 Å) V(1)-V(2) bond lengths. The V(1)-Si(1) bond length is 1.93 Å. In the second V site, V(2) is bonded in a 15-coordinate geometry to nine equivalent V(1), three equivalent Mn(1), and three equivalent Si(1) atoms. All V(2)-Mn(1) bond lengths are 3.13 Å. All V(2)-Si(1) bond lengths are 3.17 Å. Mn(1) is bonded in a single-bond geometry to three equivalent V(2) and one Si(1) atom. The Mn(1)-Si(1) bond length is 0.86 Å. Si(1) is bonded in a single-bond geometry to three equivalent V(1), three equivalent V(2), and one Mn(1) atom.