data_Mn2VSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   4.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2VSi
_chemical_formula_sum   'Mn2 V1 Si1'
_cell_volume   45.15
_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  0.41  0.41  0.41  1.0
  Mn  Mn1  1  0.24  0.24  0.24  1.0
  V  V3  1  0.83  0.83  0.83  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_Mn2VSi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn2VSi
_chemical_formula_sum   'Mn6 V3 Si3'
_cell_volume   135.46
_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  0.59  1.0
  Mn  Mn1  3  0.0  0.0  0.76  1.0
  V  V2  3  0.0  0.0  0.17  1.0
  Si  Si3  3  0.0  0.0  -0.0  1.0

Mn Mn V Si
Mn Mn V Si 0 1 o o o 2 3 + + + 
Mn2VSi crystallizes in the trigonal R3m space group. V(1) is bonded in a distorted single-bond geometry to three equivalent Mn(1), three equivalent Mn(2), and one Si(1) atom. All V(1)-Mn(1) bond lengths are 2.44 Å. All V(1)-Mn(2) bond lengths are 2.44 Å. The V(1)-Si(1) bond length is 1.70 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to three equivalent V(1), one Mn(2), and three equivalent Si(1) atoms. The Mn(1)-Mn(2) bond length is 1.70 Å. All Mn(1)-Si(1) bond lengths are 2.44 Å. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to three equivalent V(1), one Mn(1), and four equivalent Si(1) atoms. There is one shorter (2.34 Å) and three longer (2.48 Å) Mn(2)-Si(1) bond lengths. Si(1) is bonded in a 1-coordinate geometry to one V(1), three equivalent Mn(1), and four equivalent Mn(2) atoms.