data_MgZrMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrMn
_chemical_formula_sum   'Mg1 Zr1 Mn1'
_cell_volume   63.27
_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  0.16  0.16  0.16  1.0
  Mn  Mn1  1  0.58  0.58  0.58  1.0

data_MgZrMn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZrMn
_chemical_formula_sum   'Mg3 Zr3 Mn3'
_cell_volume   189.81
_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
  Zr  Zr1  3  0.0  0.0  0.84  1.0
  Mn  Mn2  3  0.0  0.0  0.42  1.0

Mg Zr Mn
Mg Zr Mn 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 1 2 o o - 1 2 o - o 1 2 - o o 
MgZrMn crystallizes in the trigonal R3m space group. Mg(1) is bonded to one Zr(1) and three equivalent Mn(1) atoms to form distorted MgZrMn3 tetrahedra that share corners with three equivalent Zr(1)MgMn3 tetrahedra, corners with six equivalent Mg(1)ZrMn3 tetrahedra, and edges with three equivalent Zr(1)MgMn3 tetrahedra. The Mg(1)-Zr(1) bond length is 1.78 Å. All Mg(1)-Mn(1) bond lengths are 2.75 Å. Zr(1) is bonded to one Mg(1) and three equivalent Mn(1) atoms to form distorted ZrMgMn3 tetrahedra that share corners with three equivalent Mg(1)ZrMn3 tetrahedra, corners with six equivalent Zr(1)MgMn3 tetrahedra, and edges with three equivalent Mg(1)ZrMn3 tetrahedra. All Zr(1)-Mn(1) bond lengths are 2.75 Å. Mn(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Zr(1) atoms.