data_MgTa4Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa4Mn
_chemical_formula_sum   'Mg1 Ta4 Mn1'
_cell_volume   112.6
_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
  Ta  Ta2  1  0.79  0.88  0.79  1.0
  Ta  Ta3  1  0.88  0.79  0.79  1.0
  Ta  Ta4  1  0.88  0.88  0.88  1.0
  Ta  Ta5  1  0.79  0.79  0.88  1.0
  Mn  Mn1  1  0.75  0.75  0.75  1.0

data_MgTa4Mn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   13.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgTa4Mn
_chemical_formula_sum   'Mg3 Ta12 Mn3'
_cell_volume   337.81
_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
  Ta  Ta1  9  0.03  0.06  0.18  1.0
  Ta  Ta2  3  0.0  0.0  0.12  1.0
  Mn  Mn3  3  0.0  0.0  0.25  1.0

Mg Ta Ta Ta Ta Mn
MgTa4Mn crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to one Ta(2) and three equivalent Mn(1) atoms. The Mg(1)-Ta(2) bond length is 1.62 Å. All Mg(1)-Mn(1) bond lengths are 3.32 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Ta(2), two equivalent Ta(1), and one Mn(1) atom. The Ta(1)-Ta(2) bond length is 0.85 Å. Both Ta(1)-Ta(1) bond lengths are 0.49 Å. The Ta(1)-Mn(1) bond length is 0.95 Å. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one Mg(1) and three equivalent Ta(1) atoms. Mn(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Ta(1) atoms.