data_MgTiMn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiMn4
_chemical_formula_sum   'Mg1 Ti1 Mn4'
_cell_volume   76.63
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.06  0.06  0.06  1.0
  Mn  Mn1  1  0.22  0.22  0.53  1.0
  Mn  Mn2  1  0.22  0.53  0.22  1.0
  Mn  Mn3  1  0.53  0.22  0.22  1.0
  Mn  Mn4  1  0.53  0.53  0.53  1.0

data_MgTiMn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgTiMn4
_chemical_formula_sum   'Mg3 Ti3 Mn12'
_cell_volume   229.88
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.94  1.0
  Mn  Mn2  9  0.1  0.21  0.68  1.0
  Mn  Mn3  3  0.0  0.0  0.47  1.0

Mg Ti Mn Mn Mn Mn
Mg Ti Mn Mn Mn Mn 0 1 o o o 0 5 o - - 0 5 - o - 0 5 - - o 1 5 o o - 1 5 o - o 1 5 - o o 2 4 o o o 2 3 o o o 2 5 o o o 2 5 o - o 2 5 - o o 3 4 o o o 3 5 o o o 3 5 o o - 3 5 - o o 4 5 o o o 4 5 o o - 4 5 o - o 
MgTiMn4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. The Mg(1)-Ti(1) bond length is 0.66 Å. All Mg(1)-Mn(1) bond lengths are 1.90 Å. All Mg(1)-Mn(2) bond lengths are 3.20 Å. Ti(1) is bonded in a single-bond geometry to one Mg(1) and three equivalent Mn(2) atoms. All Ti(1)-Mn(2) bond lengths are 3.18 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(2) is bonded in a 15-coordinate geometry to three equivalent Mg(1), three equivalent Ti(1), and nine equivalent Mn(1) atoms. There are three shorter (2.57 Å) and six longer (2.85 Å) Mn(2)-Mn(1) bond lengths. In the second Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Mn(1), and three equivalent Mn(2) atoms. Both Mn(1)-Mn(1) bond lengths are 1.49 Å.