data_LaFe4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe4Se
_chemical_formula_sum   'La1 Fe4 Se1'
_cell_volume   99.33
_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
  La  La4  1  0.84  0.84  0.84  1.0
  Fe  Fe0  1  0.77  0.58  0.77  1.0
  Fe  Fe1  1  0.58  0.77  0.77  1.0
  Fe  Fe2  1  0.58  0.58  0.58  1.0
  Fe  Fe3  1  0.77  0.77  0.58  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_LaFe4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaFe4Se
_chemical_formula_sum   'La3 Fe12 Se3'
_cell_volume   297.99
_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
  La  La0  3  0.0  0.0  0.16  1.0
  Fe  Fe1  9  0.13  0.07  0.29  1.0
  Fe  Fe2  3  0.0  0.0  0.42  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

La Fe Fe Fe Fe Se
La Fe Fe Fe Fe Se 0 4 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 4 o o o 1 3 o o o 1 5 + o + 2 4 o o o 2 3 o o o 2 5 o + + 3 4 o o o 4 5 + + o 
LaFe4Se crystallizes in the trigonal R3m space group. La(1) is bonded in a 4-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and one Se(1) atom. All La(1)-Fe(1) bond lengths are 1.75 Å. All La(1)-Fe(2) bond lengths are 3.14 Å. The La(1)-Se(1) bond length is 2.06 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one La(1), one Fe(2), two equivalent Fe(1), and one Se(1) atom. The Fe(1)-Fe(2) bond length is 1.76 Å. Both Fe(1)-Fe(1) bond lengths are 1.02 Å. The Fe(1)-Se(1) bond length is 2.47 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent La(1) and three equivalent Fe(1) atoms. Se(1) is bonded in a distorted tetrahedral geometry to one La(1) and three equivalent Fe(1) atoms.