data_BaZnFeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnFeMo
_chemical_formula_sum   'Ba1 Zn1 Fe1 Mo1'
_cell_volume   72.71
_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  0.66  0.66  0.66  1.0
  Zn  Zn3  1  0.97  0.97  0.97  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.31  0.31  0.31  1.0

data_BaZnFeMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZnFeMo
_chemical_formula_sum   'Ba3 Zn3 Fe3 Mo3'
_cell_volume   218.12
_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  0.34  1.0
  Zn  Zn1  3  0.0  0.0  0.03  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.69  1.0

Ba Zn Fe Mo
Ba Zn Fe Mo 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 + + + 1 3 + + o 1 3 + o + 1 3 o + + 2 3 o o - 2 3 o - o 2 3 - o o 
BaMoFeZn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Mo(1), three equivalent Fe(1), and four equivalent Zn(1) atoms. There are three shorter (2.71 Å) and one longer (3.94 Å) Ba(1)-Mo(1) bond length. All Ba(1)-Fe(1) bond lengths are 2.71 Å. There are three shorter (2.72 Å) and one longer (3.59 Å) Ba(1)-Zn(1) bond length. Mo(1) is bonded in a distorted trigonal planar geometry to four equivalent Ba(1), four equivalent Fe(1), and three equivalent Zn(1) atoms. There are three shorter (2.72 Å) and one longer (3.59 Å) Mo(1)-Fe(1) bond length. All Mo(1)-Zn(1) bond lengths are 2.71 Å. Fe(1) is bonded in a single-bond geometry to three equivalent Ba(1), four equivalent Mo(1), and one Zn(1) atom. The Fe(1)-Zn(1) bond length is 0.35 Å. Zn(1) is bonded in a single-bond geometry to four equivalent Ba(1), three equivalent Mo(1), and one Fe(1) atom.