data_BaLiMnZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiMnZn
_chemical_formula_sum   'Ba1 Li1 Mn1 Zn1'
_cell_volume   95.72
_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
  Ba  Ba0  1  0.82  0.82  0.82  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.63  0.63  0.63  1.0
  Zn  Zn3  1  0.45  0.45  0.45  1.0

data_BaLiMnZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLiMnZn
_chemical_formula_sum   'Ba3 Li3 Mn3 Zn3'
_cell_volume   287.16
_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
  Ba  Ba0  3  0.0  0.0  0.18  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Mn  Mn2  3  0.0  0.0  0.37  1.0
  Zn  Zn3  3  0.0  0.0  0.55  1.0

Ba Li Mn Zn
Ba Li Mn Zn 0 2 o o o 0 1 + + + 2 3 o o o 
LiBaMnZn crystallizes in the trigonal R3m space group. Li(1) is bonded to one Ba(1) and three equivalent Mn(1) atoms to form distorted LiBaMn3 trigonal pyramids that share corners with six equivalent Li(1)BaMn3 trigonal pyramids and edges with three equivalent Zn(1)Ba3Mn trigonal pyramids. The Li(1)-Ba(1) bond length is 2.32 Å. All Li(1)-Mn(1) bond lengths are 3.00 Å. Ba(1) is bonded in a 5-coordinate geometry to one Li(1), one Mn(1), and three equivalent Zn(1) atoms. The Ba(1)-Mn(1) bond length is 2.32 Å. All Ba(1)-Zn(1) bond lengths are 3.00 Å. Mn(1) is bonded in a 5-coordinate geometry to three equivalent Li(1), one Ba(1), and one Zn(1) atom. The Mn(1)-Zn(1) bond length is 2.32 Å. Zn(1) is bonded to three equivalent Ba(1) and one Mn(1) atom to form distorted ZnBa3Mn trigonal pyramids that share corners with six equivalent Zn(1)Ba3Mn trigonal pyramids and edges with three equivalent Li(1)BaMn3 trigonal pyramids.