data_MgZr4Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr4Mn
_chemical_formula_sum   'Mg1 Zr4 Mn1'
_cell_volume   130.15
_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
  Zr  Zr2  1  0.03  0.03  0.01  1.0
  Zr  Zr3  1  0.03  0.01  0.03  1.0
  Zr  Zr4  1  0.01  0.03  0.03  1.0
  Zr  Zr5  1  0.01  0.01  0.01  1.0
  Mn  Mn1  1  0.01  0.01  0.01  1.0

data_MgZr4Mn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   13.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZr4Mn
_chemical_formula_sum   'Mg3 Zr12 Mn3'
_cell_volume   390.46
_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
  Zr  Zr1  9  0.01  0.01  0.97  1.0
  Zr  Zr2  3  0.0  0.0  0.99  1.0
  Mn  Mn3  3  0.0  0.0  0.99  1.0

MgZr4Mn is Cubic alpha N2-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three MgZr4Mn clusters. Mg(1) is bonded in a single-bond geometry to one Mn(1) atom. The Mg(1)-Mn(1) bond length is 0.16 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zr(2) atom. The Zr(1)-Zr(2) bond length is 0.19 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to three equivalent Zr(1) and one Mn(1) atom. The Zr(2)-Mn(1) bond length is 0.02 Å. Mn(1) is bonded in a single-bond geometry to one Mg(1) and one Zr(2) atom.