data_BaLaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaFe2
_chemical_formula_sum   'Ba1 La1 Fe2'
_cell_volume   94.02
_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
  La  La3  1  0.8  0.8  0.8  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.41  0.41  0.41  1.0

data_BaLaFe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLaFe2
_chemical_formula_sum   'Ba3 La3 Fe6'
_cell_volume   282.05
_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
  La  La1  3  0.0  0.0  0.2  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Fe  Fe3  3  0.0  0.0  0.59  1.0

Ba La Fe Fe
BaLaFe2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to one La(1), one Fe(2), and three equivalent Fe(1) atoms. The Ba(1)-La(1) bond length is 2.44 Å. The Ba(1)-Fe(2) bond length is 2.44 Å. All Ba(1)-Fe(1) bond lengths are 3.03 Å. La(1) is bonded in a 5-coordinate geometry to one Ba(1), one Fe(1), and three equivalent Fe(2) atoms. The La(1)-Fe(1) bond length is 2.44 Å. All La(1)-Fe(2) bond lengths are 3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one La(1) atom. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent La(1) atoms.