data_Mn4GaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4GaSn
_chemical_formula_sum   'Mn4 Ga1 Sn1'
_cell_volume   82.25
_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  Mn1  1  0.32  0.32  0.58  1.0
  Mn  Mn2  1  0.32  0.58  0.32  1.0
  Mn  Mn3  1  0.58  0.32  0.32  1.0
  Mn  Mn4  1  0.58  0.58  0.58  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Sn  Sn5  1  0.18  0.18  0.18  1.0

data_Mn4GaSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4GaSn
_chemical_formula_sum   'Mn12 Ga3 Sn3'
_cell_volume   246.75
_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  0.09  0.18  0.59  1.0
  Mn  Mn1  3  0.0  0.0  0.42  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Sn  Sn3  3  0.0  0.0  0.82  1.0

Mn Mn Mn Mn Ga Sn
Mn4GaSn crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Mn(2), two equivalent Mn(1), one Ga(1), and one Sn(1) atom. The Mn(1)-Mn(2) bond length is 2.24 Å. Both Mn(1)-Mn(1) bond lengths are 1.30 Å. The Mn(1)-Ga(1) bond length is 2.25 Å. The Mn(1)-Sn(1) bond length is 2.41 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent Mn(1), three equivalent Ga(1), and three equivalent Sn(1) atoms. All Mn(2)-Ga(1) bond lengths are 2.98 Å. All Mn(2)-Sn(1) bond lengths are 2.95 Å. Ga(1) is bonded in a 4-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and one Sn(1) atom. The Ga(1)-Sn(1) bond length is 2.12 Å. Sn(1) is bonded in a 4-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and one Ga(1) atom.