data_MnTlGaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlGaPb
_chemical_formula_sum   'Mn1 Tl1 Ga1 Pb1'
_cell_volume   97.02
_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  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.82  0.82  0.82  1.0
  Ga  Ga0  1  0.65  0.65  0.65  1.0
  Pb  Pb2  1  0.47  0.47  0.47  1.0

data_MnTlGaPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnTlGaPb
_chemical_formula_sum   'Mn3 Tl3 Ga3 Pb3'
_cell_volume   291.07
_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  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.18  1.0
  Ga  Ga2  3  0.0  0.0  0.35  1.0
  Pb  Pb3  3  0.0  0.0  0.53  1.0

Mn Tl Ga Pb
Mn Tl Ga Pb 0 1 - - - 1 2 o o o 2 3 o o o 
MnTlGaPb crystallizes in the trigonal R3m space group. Mn(1) is bonded in a 7-coordinate geometry to one Tl(1), three equivalent Ga(1), and three equivalent Pb(1) atoms. The Mn(1)-Tl(1) bond length is 2.23 Å. All Mn(1)-Ga(1) bond lengths are 2.99 Å. All Mn(1)-Pb(1) bond lengths are 3.45 Å. Tl(1) is bonded to one Mn(1), one Ga(1), and three equivalent Pb(1) atoms to form distorted TlMnGaPb3 trigonal bipyramids that share corners with six equivalent Tl(1)MnGaPb3 trigonal bipyramids and edges with three equivalent Ga(1)Mn3TlPb trigonal bipyramids. The Tl(1)-Ga(1) bond length is 2.23 Å. All Tl(1)-Pb(1) bond lengths are 2.99 Å. Ga(1) is bonded to three equivalent Mn(1), one Tl(1), and one Pb(1) atom to form distorted GaMn3TlPb trigonal bipyramids that share corners with six equivalent Ga(1)Mn3TlPb trigonal bipyramids and edges with three equivalent Tl(1)MnGaPb3 trigonal bipyramids. The Ga(1)-Pb(1) bond length is 2.23 Å. Pb(1) is bonded in a 7-coordinate geometry to three equivalent Mn(1), three equivalent Tl(1), and one Ga(1) atom.