data_Li2Fe(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   6.06
_cell_angle_alpha   111.48
_cell_angle_beta   111.48
_cell_angle_gamma   65.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(CO3)2
_chemical_formula_sum   'Li2 Fe1 C2 O6'
_cell_volume   123.3
_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  0.78  0.65  0.73  1.0
  Li  Li1  1  0.78  0.35  0.73  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  C  C3  1  0.88  0.0  0.31  1.0
  C  C4  1  0.87  0.0  0.14  1.0
  O  O5  1  0.52  0.13  0.3  1.0
  O  O6  1  0.52  0.87  0.3  1.0
  O  O7  1  0.58  0.0  0.45  1.0
  O  O8  1  0.17  0.0  0.0  1.0
  O  O9  1  0.23  0.13  0.15  1.0
  O  O10  1  0.23  0.87  0.15  1.0

data_Li2Fe(CO3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   6.06
_cell_angle_alpha   68.52
_cell_angle_beta   68.52
_cell_angle_gamma   65.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(CO3)2
_chemical_formula_sum   'Li2 Fe1 C2 O6'
_cell_volume   123.3
_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  0.22  0.35  0.73  1.0
  Li  Li1  1  0.22  0.65  0.73  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  C  C3  1  0.12  0.0  0.31  1.0
  C  C4  1  0.13  0.0  0.14  1.0
  O  O5  1  0.42  0.0  0.45  1.0
  O  O6  1  0.48  0.13  0.3  1.0
  O  O7  1  0.48  0.87  0.3  1.0
  O  O8  1  0.77  0.13  0.15  1.0
  O  O9  1  0.77  0.87  0.15  1.0
  O  O10  1  0.83  0.0  0.0  1.0

Li Li Fe C C O O O O O O
Li Li Fe C C O O O O O O 0 1 o o o 2 8 o o o 2 10 o - o 3 4 o o o 5 6 o - o 5 9 o o o 5 7 o o o 6 7 o + o 6 10 o o o 8 9 o o o 8 10 o - o 9 10 o - o 
Li2Fe(CO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one C(2), and one O(3) atom. The Li(1)-Li(2) bond length is 1.52 Å. The Li(1)-Fe(1) bond length is 2.26 Å. The Li(1)-C(2) bond length is 2.48 Å. The Li(1)-O(3) bond length is 2.49 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one Li(1), one Fe(1), one C(1), one O(1), one O(3), and one O(4) atom. The Li(2)-Fe(1) bond length is 2.48 Å. The Li(2)-C(1) bond length is 2.57 Å. The Li(2)-O(1) bond length is 2.48 Å. The Li(2)-O(3) bond length is 2.21 Å. The Li(2)-O(4) bond length is 2.55 Å. Fe(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one C(2), one O(4), one O(5), and one O(6) atom. The Fe(1)-C(2) bond length is 1.25 Å. The Fe(1)-O(4) bond length is 0.87 Å. The Fe(1)-O(5) bond length is 1.41 Å. The Fe(1)-O(6) bond length is 1.26 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one Li(2), one C(2), one O(1), and one O(3) atom. The C(1)-C(2) bond length is 1.01 Å. The C(1)-O(1) bond length is 1.65 Å. The C(1)-O(3) bond length is 2.00 Å. In the second C site, C(2) is bonded in a 1-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one C(1), one O(2), one O(3), and one O(5) atom. The O(1)-O(2) bond length is 1.25 Å. The O(1)-O(3) bond length is 1.16 Å. The O(1)-O(5) bond length is 1.39 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(6) atom. The O(2)-O(3) bond length is 0.91 Å. The O(2)-O(6) bond length is 1.39 Å. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one C(1), one O(1), and one O(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Li(2), one Fe(1), and one O(5) atom. The O(4)-O(5) bond length is 0.91 Å. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Fe(1), one O(1), one O(4), and one O(6) atom. The O(5)-O(6) bond length is 1.25 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Fe(1), one O(2), and one O(5) atom.