data_BaCrFeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrFeMo
_chemical_formula_sum   'Ba1 Cr1 Fe1 Mo1'
_cell_volume   67.33
_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  0.61  0.61  0.61  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.84  0.84  0.84  1.0
  Mo  Mo3  1  0.23  0.23  0.23  1.0

data_BaCrFeMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   11.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCrFeMo
_chemical_formula_sum   'Ba3 Cr3 Fe3 Mo3'
_cell_volume   201.99
_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  0.39  1.0
  Cr  Cr1  3  0.0  0.0  -0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.16  1.0
  Mo  Mo3  3  0.0  0.0  0.77  1.0

Ba Cr Fe Mo
Ba Cr Fe Mo 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - - - 1 3 o o o 1 3 o o - 1 3 - o o 1 3 o - o 2 3 + + o 2 3 + o + 2 3 o + + 
BaMoCrFe crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Cr(1), and four equivalent Fe(1) atoms. All Ba(1)-Mo(1) bond lengths are 2.70 Å. All Ba(1)-Cr(1) bond lengths are 2.70 Å. There is one shorter (2.56 Å) and three longer (2.88 Å) Ba(1)-Fe(1) bond lengths. Mo(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), four equivalent Cr(1), and three equivalent Fe(1) atoms. There is one shorter (2.56 Å) and three longer (2.88 Å) Mo(1)-Cr(1) bond lengths. All Mo(1)-Fe(1) bond lengths are 2.70 Å. Cr(1) is bonded in a 1-coordinate geometry to three equivalent Ba(1), four equivalent Mo(1), and one Fe(1) atom. The Cr(1)-Fe(1) bond length is 1.75 Å. Fe(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), three equivalent Mo(1), and one Cr(1) atom.