data_Li2Cr3(CO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   6.03
_cell_length_c   12.15
_cell_angle_alpha   100.99
_cell_angle_beta   90.07
_cell_angle_gamma   112.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3(CO3)6
_chemical_formula_sum   'Li2 Cr3 C6 O18'
_cell_volume   311.79
_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  0.04  0.2  1.0
  Li  Li1  1  1.0  0.99  0.69  1.0
  Cr  Cr2  1  0.37  0.98  0.99  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Cr  Cr4  1  0.99  0.05  0.9  1.0
  C  C5  1  1.0  0.79  0.61  1.0
  C  C6  1  0.34  0.21  0.52  1.0
  C  C7  1  0.36  0.24  0.28  1.0
  C  C8  1  0.02  0.24  0.57  1.0
  C  C9  1  0.34  0.79  0.32  1.0
  C  C10  1  0.01  0.81  0.37  1.0
  O  O11  1  0.9  0.12  0.34  1.0
  O  O12  1  0.46  0.91  0.55  1.0
  O  O13  1  0.08  0.48  0.31  1.0
  O  O14  1  0.56  0.56  0.12  1.0
  O  O15  1  0.79  0.46  0.77  1.0
  O  O16  1  0.87  0.54  0.66  1.0
  O  O17  1  0.27  0.55  0.58  1.0
  O  O18  1  0.53  0.9  0.56  1.0
  O  O19  1  0.3  0.21  0.45  1.0
  O  O20  1  0.06  0.29  0.35  1.0
  O  O21  1  0.36  0.1  0.35  1.0
  O  O22  1  0.82  0.13  0.33  1.0
  O  O23  1  0.88  0.54  0.18  1.0
  O  O24  1  0.48  0.49  0.23  1.0
  O  O25  1  0.47  0.49  0.71  1.0
  O  O26  1  1.0  0.93  0.54  1.0
  O  O27  1  0.29  0.74  0.54  1.0
  O  O28  1  0.06  0.82  0.44  1.0

data_Li2Cr3(CO3)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   6.03
_cell_length_c   12.15
_cell_angle_alpha   100.99
_cell_angle_beta   90.07
_cell_angle_gamma   112.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3(CO3)6
_chemical_formula_sum   'Li2 Cr3 C6 O18'
_cell_volume   311.79
_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  0.04  0.2  1.0
  Li  Li1  1  1.0  0.99  0.69  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.37  0.98  0.99  1.0
  Cr  Cr4  1  0.99  0.05  0.9  1.0
  C  C5  1  0.01  0.81  0.37  1.0
  C  C6  1  0.02  0.24  0.57  1.0
  C  C7  1  0.34  0.79  0.32  1.0
  C  C8  1  0.34  0.21  0.52  1.0
  C  C9  1  0.36  0.24  0.28  1.0
  C  C10  1  1.0  0.79  0.61  1.0
  O  O11  1  0.06  0.82  0.44  1.0
  O  O12  1  0.06  0.29  0.35  1.0
  O  O13  1  0.08  0.48  0.31  1.0
  O  O14  1  0.27  0.55  0.58  1.0
  O  O15  1  0.29  0.74  0.54  1.0
  O  O16  1  0.3  0.21  0.45  1.0
  O  O17  1  0.36  0.1  0.35  1.0
  O  O18  1  0.46  0.91  0.55  1.0
  O  O19  1  0.47  0.49  0.71  1.0
  O  O20  1  0.48  0.49  0.23  1.0
  O  O21  1  0.53  0.9  0.56  1.0
  O  O22  1  0.56  0.56  0.12  1.0
  O  O23  1  0.79  0.46  0.77  1.0
  O  O24  1  0.82  0.13  0.33  1.0
  O  O25  1  0.87  0.54  0.66  1.0
  O  O26  1  0.88  0.54  0.18  1.0
  O  O27  1  0.9  0.12  0.34  1.0
  O  O28  1  1.0  0.93  0.54  1.0

Li Li Cr Cr Cr C C C C C C O O O O O O O O O O O O O O O O O O
Li2Cr3(CO3)6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one Cr(1), one Cr(2), one C(3), and one O(11) atom. The Li(1)-Cr(1) bond length is 2.48 Å. The Li(1)-Cr(2) bond length is 2.84 Å. The Li(1)-C(3) bond length is 1.45 Å. The Li(1)-O(11) bond length is 1.84 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Cr(3), one C(1), and one O(16) atom. The Li(2)-Cr(3) bond length is 2.48 Å. The Li(2)-C(1) bond length is 1.45 Å. The Li(2)-O(16) bond length is 1.84 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted L-shaped geometry to one Li(1) and one Cr(2) atom. The Cr(1)-Cr(2) bond length is 1.78 Å. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one Cr(3) atom. The Cr(2)-Cr(3) bond length is 1.29 Å. In the third Cr site, Cr(3) is bonded in a bent 150 degrees geometry to one Li(2) and one Cr(2) atom. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted see-saw-like geometry to one Li(2), one O(16), one O(17), and one O(6) atom. The C(1)-O(16) bond length is 1.31 Å. The C(1)-O(17) bond length is 1.73 Å. The C(1)-O(6) bond length is 1.64 Å. In the second C site, C(2,6) is bonded in a single-bond geometry to one O(16) and one O(9,18) atom. The C(2,6)-O(16) bond length is 1.90 Å. The C(2,6)-O(9,18) bond length is 0.81 Å. In the third C site, C(3) is bonded in a distorted see-saw-like geometry to one Li(1), one O(10), one O(11), and one O(14) atom. The C(3)-O(10) bond length is 1.73 Å. The C(3)-O(11) bond length is 1.31 Å. The C(3)-O(14) bond length is 1.64 Å. In the fourth C site, C(4,5) is bonded in a 2-coordinate geometry to one O(16) and one O(7) atom. The C(4,5)-O(16) bond length is 1.78 Å. The C(4,5)-O(7) bond length is 1.76 Å. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one O(10) and one O(12) atom. The O(1)-O(10) bond length is 1.00 Å. The O(1)-O(12) bond length is 0.37 Å. In the second O site, O(2) is bonded in a water-like geometry to one O(17) and one O(8) atom. The O(2)-O(17) bond length is 1.00 Å. The O(2)-O(8) bond length is 0.37 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one C(4,5); one O(10); and one O(13) atom. The O(3)-C(4,5) bond length is 1.76 Å. The O(3)-O(10) bond length is 1.34 Å. The O(3)-O(13) bond length is 1.96 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one O(13) and one O(14) atom. The O(4)-O(13) bond length is 1.75 Å. The O(4)-O(14) bond length is 1.47 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one O(15) and one O(6) atom. The O(5)-O(15) bond length is 1.75 Å. The O(5)-O(6) bond length is 1.47 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one C(1), one O(15), and one O(5) atom. The O(6)-O(15) bond length is 1.91 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one C(4,5); one O(15); and one O(17) atom. The O(7)-O(15) bond length is 1.96 Å. The O(7)-O(17) bond length is 1.34 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one O(2) atom. In the ninth O site, O(9,18) is bonded in a single-bond geometry to one C(2,6) and one O(11) atom. The O(9,18)-O(11) bond length is 1.40 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one C(3), one O(1), and one O(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1); one C(2,6); one C(3); one C(4,5); and one O(9,18) atom. The O(11)-C(2,6) bond length is 1.90 Å. The O(11)-C(4,5) bond length is 1.78 Å. In the twelfth O site, O(12) is bonded in a single-bond geometry to one O(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one O(14), one O(3), and one O(4) atom. The O(13)-O(14) bond length is 1.91 Å. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one C(3), one O(13), and one O(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one O(5), one O(6), and one O(7) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(2); one C(1); one C(2,6); one C(4,5); and one O(9,18) atom. The O(16)-O(9,18) bond length is 1.40 Å. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one C(1), one O(2), and one O(7) atom.