data_La7CoI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.1
_cell_length_b   10.1
_cell_length_c   10.1
_cell_angle_alpha   107.43
_cell_angle_beta   107.43
_cell_angle_gamma   107.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7CoI12
_chemical_formula_sum   'La7 Co1 I12'
_cell_volume   846.8
_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  La0  1  0.37  0.6  0.17  1.0
  La  La1  1  0.43  0.79  0.17  1.0
  La  La2  1  0.2  0.61  0.17  1.0
  La  La3  1  0.65  0.39  0.9  1.0
  La  La4  1  0.57  0.23  0.9  1.0
  La  La5  1  0.78  0.38  0.9  1.0
  La  La6  1  0.0  0.0  0.93  1.0
  Co  Co7  1  0.0  0.0  0.51  1.0
  I  I8  1  0.18  0.28  0.58  1.0
  I  I9  1  0.56  0.11  0.58  1.0
  I  I10  1  0.25  0.6  0.58  1.0
  I  I11  1  0.81  0.72  0.49  1.0
  I  I12  1  0.44  0.88  0.49  1.0
  I  I13  1  0.75  0.4  0.49  1.0
  I  I14  1  0.09  0.86  0.74  1.0
  I  I15  1  0.34  0.41  0.74  1.0
  I  I16  1  0.57  0.72  0.74  1.0
  I  I17  1  0.97  0.07  0.3  1.0
  I  I18  1  0.68  0.67  0.3  1.0
  I  I19  1  0.35  0.25  0.3  1.0

data_La7CoI12
_symmetry_space_group_name_H-M   P1
_cell_length_a   10.1
_cell_length_b   10.1
_cell_length_c   10.1
_cell_angle_alpha   107.43
_cell_angle_beta   107.43
_cell_angle_gamma   107.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7CoI12
_chemical_formula_sum   'La7 Co1 I12'
_cell_volume   846.8
_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  La0  1  0.0  0.0  0.93  1.0
  La  La1  1  0.2  0.61  0.17  1.0
  La  La2  1  0.37  0.6  0.17  1.0
  La  La3  1  0.43  0.79  0.17  1.0
  La  La4  1  0.57  0.23  0.9  1.0
  La  La5  1  0.65  0.39  0.9  1.0
  La  La6  1  0.78  0.38  0.9  1.0
  Co  Co7  1  0.0  0.0  0.51  1.0
  I  I8  1  0.09  0.86  0.74  1.0
  I  I9  1  0.18  0.28  0.58  1.0
  I  I10  1  0.25  0.6  0.58  1.0
  I  I11  1  0.34  0.41  0.74  1.0
  I  I12  1  0.35  0.25  0.3  1.0
  I  I13  1  0.44  0.88  0.49  1.0
  I  I14  1  0.56  0.11  0.58  1.0
  I  I15  1  0.57  0.72  0.74  1.0
  I  I16  1  0.68  0.67  0.3  1.0
  I  I17  1  0.75  0.4  0.49  1.0
  I  I18  1  0.81  0.72  0.49  1.0
  I  I19  1  0.97  0.07  0.3  1.0

La La La La La La La Co I I I I I I I I I I I I
La7CoI12 crystallizes in the triclinic P1 space group. There are seven inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one La(2), one La(3), one I(11), one I(12), one I(5), and one I(8) atom. The La(1)-La(2) bond length is 1.83 Å. The La(1)-La(3) bond length is 1.76 Å. The La(1)-I(11) bond length is 2.79 Å. The La(1)-I(12) bond length is 4.03 Å. The La(1)-I(5) bond length is 3.33 Å. The La(1)-I(8) bond length is 4.08 Å. In the second La site, La(2) is bonded in a 3-coordinate geometry to one La(1), one La(3), one I(11), and one I(5) atom. The La(2)-La(3) bond length is 2.47 Å. The La(2)-I(11) bond length is 3.20 Å. The La(2)-I(5) bond length is 3.06 Å. In the third La site, La(3) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(6), one I(3), and one I(5) atom. The La(3)-La(6) bond length is 3.77 Å. The La(3)-I(3) bond length is 4.05 Å. The La(3)-I(5) bond length is 3.12 Å. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one La(5), one La(6), one I(11), one I(2), and one I(8) atom. The La(4)-La(5) bond length is 1.52 Å. The La(4)-La(6) bond length is 1.37 Å. The La(4)-I(11) bond length is 4.04 Å. The La(4)-I(2) bond length is 3.23 Å. The La(4)-I(8) bond length is 3.15 Å. In the fifth La site, La(5) is bonded in a distorted L-shaped geometry to one La(4) and one I(2) atom. The La(5)-I(2) bond length is 3.05 Å. In the sixth La site, La(6) is bonded in a distorted L-shaped geometry to one La(3), one La(4), one I(2), and one I(6) atom. The La(6)-I(2) bond length is 3.08 Å. The La(6)-I(6) bond length is 4.12 Å. In the seventh La site, La(7) is bonded in a distorted single-bond geometry to one I(10), one I(12), one I(7), and one I(9) atom. The La(7)-I(10) bond length is 3.74 Å. The La(7)-I(12) bond length is 3.74 Å. The La(7)-I(7) bond length is 2.55 Å. The La(7)-I(9) bond length is 3.86 Å. Co(1) is bonded in a 4-coordinate geometry to one I(1), one I(10), one I(11), one I(4), and one I(7) atom. The Co(1)-I(1) bond length is 2.65 Å. The Co(1)-I(10) bond length is 2.41 Å. The Co(1)-I(11) bond length is 3.34 Å. The Co(1)-I(4) bond length is 2.82 Å. The Co(1)-I(7) bond length is 3.06 Å. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to one Co(1), one I(10), one I(3), and one I(8) atom. The I(1)-I(10) bond length is 2.66 Å. The I(1)-I(3) bond length is 3.06 Å. The I(1)-I(8) bond length is 1.67 Å. In the second I site, I(2) is bonded in a 3-coordinate geometry to one La(4), one La(5), one La(6), one I(5), and one I(6) atom. The I(2)-I(5) bond length is 2.05 Å. The I(2)-I(6) bond length is 3.46 Å. In the third I site, I(3) is bonded in a 5-coordinate geometry to one La(3), one I(1), one I(5), one I(8), and one I(9) atom. The I(3)-I(5) bond length is 3.41 Å. The I(3)-I(8) bond length is 2.99 Å. The I(3)-I(9) bond length is 2.78 Å. In the fourth I site, I(4) is bonded in a 2-coordinate geometry to one Co(1), one I(11), and one I(6) atom. The I(4)-I(11) bond length is 1.80 Å. The I(4)-I(6) bond length is 3.05 Å. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one La(1), one La(2), one La(3), one I(2), and one I(3) atom. In the sixth I site, I(6) is bonded in a 4-coordinate geometry to one La(6), one I(12), one I(2), and one I(4) atom. The I(6)-I(12) bond length is 3.54 Å. In the seventh I site, I(7) is bonded in a 1-coordinate geometry to one La(7) and one Co(1) atom. In the eighth I site, I(8) is bonded in a 2-coordinate geometry to one La(1), one La(4), one I(1), and one I(3) atom. In the ninth I site, I(9) is bonded in a 1-coordinate geometry to one La(7) and one I(3) atom. In the tenth I site, I(10) is bonded in a 3-coordinate geometry to one La(7), one Co(1), and one I(1) atom. In the eleventh I site, I(11) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Co(1), and one I(4) atom. In the twelfth I site, I(12) is bonded in a distorted L-shaped geometry to one La(1), one La(7), and one I(6) atom.