data_MnVGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnVGa4
_chemical_formula_sum   'Mn1 V1 Ga4'
_cell_volume   95.22
_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  Mn4  1  0.44  0.44  0.44  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.53  0.53  0.72  1.0
  Ga  Ga1  1  0.53  0.72  0.53  1.0
  Ga  Ga2  1  0.72  0.53  0.53  1.0
  Ga  Ga3  1  0.72  0.72  0.72  1.0

data_MnVGa4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnVGa4
_chemical_formula_sum   'Mn3 V3 Ga12'
_cell_volume   285.67
_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  0.56  1.0
  V  V1  3  0.0  0.0  -0.0  1.0
  Ga  Ga2  9  0.06  0.13  0.41  1.0
  Ga  Ga3  3  0.0  0.0  0.28  1.0

Mn V Ga Ga Ga Ga
Mn V Ga Ga Ga Ga 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + o o 0 1 o + o 0 1 o o + 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - - o 1 4 - o - 1 3 - - o 1 3 o - - 1 2 - o - 1 2 o - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
VMnGa4 crystallizes in the trigonal R3m space group. V(1) is bonded in a 12-coordinate geometry to three equivalent Mn(1), three equivalent Ga(2), and six equivalent Ga(1) atoms. All V(1)-Mn(1) bond lengths are 3.23 Å. All V(1)-Ga(2) bond lengths are 3.03 Å. All V(1)-Ga(1) bond lengths are 2.88 Å. Mn(1) is bonded in a 12-coordinate geometry to three equivalent V(1), three equivalent Ga(2), and six equivalent Ga(1) atoms. All Mn(1)-Ga(2) bond lengths are 3.03 Å. There are three shorter (2.04 Å) and three longer (3.27 Å) Mn(1)-Ga(1) bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga(2) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent Mn(1), and three equivalent Ga(1) atoms. All Ga(2)-Ga(1) bond lengths are 1.69 Å. In the second Ga site, Ga(1) is bonded in a 2-coordinate geometry to two equivalent V(1), two equivalent Mn(1), one Ga(2), and two equivalent Ga(1) atoms. Both Ga(1)-Ga(1) bond lengths are 0.98 Å.