data_Li4Fe2Co3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   9.4
_cell_angle_alpha   91.59
_cell_angle_beta   91.59
_cell_angle_gamma   59.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe2Co3Cu3O16
_chemical_formula_sum   'Li4 Fe2 Co3 Cu3 O16'
_cell_volume   272.97
_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
  Li  Li0  1  0.09  0.0  0.39  1.0
  Li  Li1  1  0.71  0.0  0.38  1.0
  Li  Li2  1  0.94  0.0  0.65  1.0
  Li  Li3  1  0.58  0.0  0.7  1.0
  Fe  Fe4  1  0.22  0.0  0.63  1.0
  Fe  Fe5  1  0.46  0.0  0.33  1.0
  Co  Co6  1  0.65  0.0  0.0  1.0
  Co  Co7  1  0.68  0.58  0.7  1.0
  Co  Co8  1  0.68  0.42  0.7  1.0
  Cu  Cu9  1  0.13  0.58  0.01  1.0
  Cu  Cu10  1  0.13  0.42  0.01  1.0
  Cu  Cu11  1  0.18  0.0  0.72  1.0
  O  O12  1  0.11  0.55  0.66  1.0
  O  O13  1  0.73  0.0  0.21  1.0
  O  O14  1  0.27  0.0  0.03  1.0
  O  O15  1  0.98  0.0  0.87  1.0
  O  O16  1  0.82  0.0  0.6  1.0
  O  O17  1  0.11  0.45  0.66  1.0
  O  O18  1  0.44  0.74  0.18  1.0
  O  O19  1  0.44  0.26  0.18  1.0
  O  O20  1  0.45  0.0  0.9  1.0
  O  O21  1  0.42  0.0  0.73  1.0
  O  O22  1  0.15  0.69  0.85  1.0
  O  O23  1  0.15  0.31  0.85  1.0
  O  O24  1  0.49  0.0  0.73  1.0
  O  O25  1  0.92  0.51  0.95  1.0
  O  O26  1  0.99  0.0  0.77  1.0
  O  O27  1  0.92  0.49  0.95  1.0

data_Li4Fe2Co3Cu3O16
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   5.81
_cell_length_c   9.4
_cell_angle_alpha   91.59
_cell_angle_beta   90.0
_cell_angle_gamma   119.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe2Co3Cu3O16
_chemical_formula_sum   'Li4 Fe2 Co3 Cu3 O16'
_cell_volume   272.97
_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
  Li  Li0  1  0.0  0.06  0.35  1.0
  Li  Li1  1  0.0  0.29  0.62  1.0
  Li  Li2  1  0.0  0.42  0.3  1.0
  Li  Li3  1  0.0  0.91  0.61  1.0
  Fe  Fe4  1  0.0  0.54  0.67  1.0
  Fe  Fe5  1  0.0  0.78  0.37  1.0
  Co  Co6  1  0.0  0.35  1.0  1.0
  Co  Co7  1  0.42  0.74  0.3  1.0
  Co  Co8  1  0.58  0.9  0.3  1.0
  Cu  Cu9  1  0.0  0.82  0.28  1.0
  Cu  Cu10  1  0.42  0.29  0.99  1.0
  Cu  Cu11  1  0.58  0.46  0.99  1.0
  O  O12  1  0.0  0.01  0.23  1.0
  O  O13  1  0.0  0.02  0.13  1.0
  O  O14  1  0.0  0.18  0.4  1.0
  O  O15  1  0.0  0.27  0.79  1.0
  O  O16  1  0.0  0.51  0.27  1.0
  O  O17  1  0.0  0.55  0.1  1.0
  O  O18  1  0.0  0.58  0.27  1.0
  O  O19  1  0.0  0.73  0.97  1.0
  O  O20  1  0.26  0.82  0.82  1.0
  O  O21  1  0.31  0.16  0.15  1.0
  O  O22  1  0.45  0.35  0.34  1.0
  O  O23  1  0.49  0.57  0.05  1.0
  O  O24  1  0.51  0.59  0.05  1.0
  O  O25  1  0.55  0.44  0.34  1.0
  O  O26  1  0.69  0.54  0.15  1.0
  O  O27  1  0.74  0.31  0.82  1.0

Li Li Li Li Fe Fe Co Co Co Cu Cu Cu O O O O O O O O O O O O O O O O
Li4Fe2Co3Cu3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one Li(2), one Fe(1), one Fe(2), one O(2), one O(5), and one O(7) atom. The Li(1)-Li(2) bond length is 2.21 Å. The Li(1)-Fe(1) bond length is 2.34 Å. The Li(1)-Fe(2) bond length is 2.23 Å. The Li(1)-O(2) bond length is 2.61 Å. The Li(1)-O(5) bond length is 2.59 Å. The Li(1)-O(7) bond length is 2.64 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), one O(2), and one O(5) atom. The Li(2)-Fe(2) bond length is 1.50 Å. The Li(2)-O(2) bond length is 1.54 Å. The Li(2)-O(5) bond length is 2.19 Å. In the third Li site, Li(3) is bonded in a distorted bent 150 degrees geometry to one Co(3), one O(1), one O(15), and one O(5) atom. The Li(3)-Co(3) bond length is 2.16 Å. The Li(3)-O(1) bond length is 2.30 Å. The Li(3)-O(15) bond length is 1.12 Å. The Li(3)-O(5) bond length is 0.83 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one Co(2) and one O(13) atom. The Li(4)-Co(2) bond length is 2.19 Å. The Li(4)-O(13) bond length is 0.58 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Li(1), one Cu(3), one O(10), and one O(6) atom. The Fe(1)-Cu(3) bond length is 0.89 Å. The Fe(1)-O(10) bond length is 1.48 Å. The Fe(1)-O(6) bond length is 2.37 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one O(2), one O(7), and one O(8) atom. The Fe(2)-O(2) bond length is 1.96 Å. The Fe(2)-O(7) bond length is 2.05 Å. The Fe(2)-O(8) bond length is 2.00 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one O(3), one O(4), one O(8), and one O(9) atom. The Co(1)-O(3) bond length is 2.24 Å. The Co(1)-O(4) bond length is 2.30 Å. The Co(1)-O(8) bond length is 2.19 Å. The Co(1)-O(9) bond length is 1.45 Å. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one Li(4), one Co(3), one O(10), one O(13), and one O(6) atom. The Co(2)-Co(3) bond length is 0.93 Å. The Co(2)-O(10) bond length is 2.13 Å. The Co(2)-O(13) bond length is 2.11 Å. The Co(2)-O(6) bond length is 2.23 Å. In the third Co site, Co(3) is bonded in a 4-coordinate geometry to one Li(3), one Co(2), one O(15), and one O(5) atom. The Co(3)-O(15) bond length is 2.24 Å. The Co(3)-O(5) bond length is 2.34 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Cu(2), one O(11), one O(14), and one O(8) atom. The Cu(1)-Cu(2) bond length is 0.98 Å. The Cu(1)-O(11) bond length is 1.68 Å. The Cu(1)-O(14) bond length is 1.57 Å. The Cu(1)-O(8) bond length is 2.43 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Cu(1), one O(12), one O(14), one O(16), one O(3), and one O(8) atom. The Cu(2)-O(12) bond length is 1.61 Å. The Cu(2)-O(14) bond length is 1.18 Å. The Cu(2)-O(16) bond length is 1.19 Å. The Cu(2)-O(3) bond length is 2.13 Å. The Cu(2)-O(8) bond length is 2.20 Å. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one Fe(1), one O(10), and one O(15) atom. The Cu(3)-O(10) bond length is 1.42 Å. The Cu(3)-O(15) bond length is 1.22 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one O(6) atom. The O(1)-O(6) bond length is 0.54 Å. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one O(8) atom. The O(2)-O(8) bond length is 1.63 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(1), one Cu(2), one O(7), and one O(9) atom. The O(3)-O(7) bond length is 1.97 Å. The O(3)-O(9) bond length is 1.59 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Co(1), one O(11), and one O(15) atom. The O(4)-O(11) bond length is 1.56 Å. The O(4)-O(15) bond length is 1.00 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Li(3), and one Co(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), and one O(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(1), one Fe(2), and one O(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Fe(2), one Co(1), one Cu(1), one Cu(2), and one O(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Co(1) and one O(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(1), one Co(2), one Cu(3), and one O(13) atom. The O(10)-O(13) bond length is 0.40 Å. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Cu(1) and one O(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Cu(2) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Li(4), one Co(2), and one O(10) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one Cu(1), one Cu(2), and one O(16) atom. The O(14)-O(16) bond length is 0.10 Å. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Li(3), one Co(3), one Cu(3), and one O(4) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Cu(2) and one O(14) atom.