data_Li3Sm4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   6.02
_cell_length_c   7.42
_cell_angle_alpha   90.32
_cell_angle_beta   90.01
_cell_angle_gamma   93.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Sm4(NiO3)4
_chemical_formula_sum   'Li3 Sm4 Ni4 O12'
_cell_volume   241.5
_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  Li20  1  0.4  0.48  0.58  1.0
  Li  Li21  1  0.36  0.56  0.5  1.0
  Li  Li22  1  0.7  0.43  0.18  1.0
  Sm  Sm0  1  0.3  0.67  0.59  1.0
  Sm  Sm1  1  0.72  0.26  0.46  1.0
  Sm  Sm2  1  0.08  0.65  0.64  1.0
  Sm  Sm3  1  0.77  0.42  0.51  1.0
  Ni  Ni4  1  0.3  0.82  0.7  1.0
  Ni  Ni5  1  0.91  0.8  0.76  1.0
  Ni  Ni6  1  0.1  0.98  0.31  1.0
  Ni  Ni7  1  0.79  0.12  0.04  1.0
  O  O8  1  0.42  0.05  0.08  1.0
  O  O9  1  0.69  0.9  0.17  1.0
  O  O10  1  0.39  0.1  0.95  1.0
  O  O11  1  0.69  0.86  0.27  1.0
  O  O12  1  0.64  0.82  0.17  1.0
  O  O13  1  0.21  0.98  0.06  1.0
  O  O14  1  0.69  0.93  0.28  1.0
  O  O15  1  0.35  0.12  0.97  1.0
  O  O16  1  0.51  0.23  0.53  1.0
  O  O17  1  0.08  0.76  0.93  1.0
  O  O18  1  0.02  0.05  0.43  1.0
  O  O19  1  0.58  0.78  0.84  1.0

data_Li3Sm4(NiO3)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   6.02
_cell_length_c   7.42
_cell_angle_alpha   90.32
_cell_angle_beta   90.01
_cell_angle_gamma   93.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Sm4(NiO3)4
_chemical_formula_sum   'Li3 Sm4 Ni4 O12'
_cell_volume   241.5
_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  0.36  0.56  0.5  1.0
  Li  Li1  1  0.4  0.48  0.58  1.0
  Li  Li2  1  0.7  0.43  0.18  1.0
  Sm  Sm3  1  0.08  0.65  0.64  1.0
  Sm  Sm4  1  0.3  0.67  0.59  1.0
  Sm  Sm5  1  0.72  0.26  0.46  1.0
  Sm  Sm6  1  0.77  0.42  0.51  1.0
  Ni  Ni7  1  0.1  0.98  0.31  1.0
  Ni  Ni8  1  0.3  0.82  0.7  1.0
  Ni  Ni9  1  0.79  0.12  0.04  1.0
  Ni  Ni10  1  0.91  0.8  0.76  1.0
  O  O11  1  0.02  0.05  0.43  1.0
  O  O12  1  0.08  0.76  0.93  1.0
  O  O13  1  0.21  0.98  0.06  1.0
  O  O14  1  0.35  0.12  0.97  1.0
  O  O15  1  0.39  0.1  0.95  1.0
  O  O16  1  0.42  0.05  0.08  1.0
  O  O17  1  0.51  0.23  0.53  1.0
  O  O18  1  0.58  0.78  0.84  1.0
  O  O19  1  0.64  0.82  0.17  1.0
  O  O20  1  0.69  0.93  0.28  1.0
  O  O21  1  0.69  0.9  0.17  1.0
  O  O22  1  0.69  0.86  0.27  1.0

Li Li Li Sm Sm Sm Sm Ni Ni Ni Ni O O O O O O O O O O O O
Li3Sm4(NiO3)4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(2), one Sm(1), and one O(9) atom. The Li(1)-Li(2) bond length is 0.82 Å. The Li(1)-Sm(1) bond length is 1.27 Å. The Li(1)-O(9) bond length is 1.74 Å. In the second Li site, Li(2) is bonded in an L-shaped geometry to one Li(1) and one Sm(1) atom. The Li(2)-Sm(1) bond length is 1.01 Å. In the third Li site, Li(3) is bonded in a distorted bent 150 degrees geometry to one Ni(4) and one O(5) atom. The Li(3)-Ni(4) bond length is 2.18 Å. The Li(3)-O(5) bond length is 2.40 Å. There are four inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Sm(3), and one Ni(1) atom. The Sm(1)-Sm(3) bond length is 1.27 Å. The Sm(1)-Ni(1) bond length is 1.21 Å. In the second Sm site, Sm(2) is bonded in a distorted single-bond geometry to one Sm(4), one O(11), and one O(9) atom. The Sm(2)-Sm(4) bond length is 1.09 Å. The Sm(2)-O(11) bond length is 2.10 Å. The Sm(2)-O(9) bond length is 1.22 Å. In the third Sm site, Sm(3) is bonded in a 3-coordinate geometry to one Sm(1), one Ni(1), and one Ni(2) atom. The Sm(3)-Ni(1) bond length is 1.58 Å. The Sm(3)-Ni(2) bond length is 1.57 Å. In the fourth Sm site, Sm(4) is bonded in a distorted single-bond geometry to one Sm(2) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Sm(1), one Sm(3), one O(10), and one O(12) atom. The Ni(1)-O(10) bond length is 2.09 Å. The Ni(1)-O(12) bond length is 1.88 Å. In the second Ni site, Ni(2) is bonded in a distorted T-shaped geometry to one Sm(3), one O(10), and one O(12) atom. The Ni(2)-O(10) bond length is 1.58 Å. The Ni(2)-O(12) bond length is 1.93 Å. In the third Ni site, Ni(3) is bonded in a distorted single-bond geometry to one O(11) and one O(6) atom. The Ni(3)-O(11) bond length is 1.10 Å. The Ni(3)-O(6) bond length is 1.97 Å. In the fourth Ni site, Ni(4) is bonded in a 1-coordinate geometry to one Li(3), one O(1), one O(2), and one O(6) atom. The Ni(4)-O(1) bond length is 2.00 Å. The Ni(4)-O(2) bond length is 1.75 Å. The Ni(4)-O(6) bond length is 2.50 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(4), one O(3), and one O(6) atom. The O(1)-O(3) bond length is 1.02 Å. The O(1)-O(6) bond length is 1.22 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ni(4), one O(4), one O(5), and one O(7) atom. The O(2)-O(4) bond length is 0.74 Å. The O(2)-O(5) bond length is 0.55 Å. The O(2)-O(7) bond length is 0.82 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one O(1) and one O(8) atom. The O(3)-O(8) bond length is 0.28 Å. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one O(2) and one O(7) atom. The O(4)-O(7) bond length is 0.40 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(3) and one O(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ni(3), one Ni(4), one O(1), one O(10), and one O(8) atom. The O(6)-O(10) bond length is 1.73 Å. The O(6)-O(8) bond length is 1.32 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one O(3) and one O(6) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Li(1) and one Sm(2) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Ni(1), one Ni(2), and one O(6) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Sm(2) and one Ni(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ni(1) and one Ni(2) atom.