data_LiFe(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   48.03
_cell_angle_beta   48.03
_cell_angle_gamma   48.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe(CO3)2
_chemical_formula_sum   'Li1 Fe1 C2 O6'
_cell_volume   96.61
_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  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.62  1.0
  C  C2  1  0.0  0.0  0.52  1.0
  C  C3  1  0.0  0.0  0.73  1.0
  O  O4  1  0.05  0.29  0.82  1.0
  O  O5  1  0.41  0.55  0.43  1.0
  O  O6  1  0.64  0.74  0.43  1.0
  O  O7  1  0.36  0.26  0.82  1.0
  O  O8  1  0.59  0.45  0.82  1.0
  O  O9  1  0.95  0.71  0.43  1.0

data_LiFe(CO3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.76
_cell_angle_alpha   65.99
_cell_angle_beta   65.99
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe(CO3)2
_chemical_formula_sum   'Li1 Fe1 C2 O6'
_cell_volume   96.61
_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  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.38  0.62  1.0
  C  C2  1  0.0  0.27  0.73  1.0
  C  C3  1  0.0  0.48  0.52  1.0
  O  O4  1  0.26  0.57  0.8  1.0
  O  O5  1  0.29  0.57  0.09  1.0
  O  O6  1  0.45  0.57  0.39  1.0
  O  O7  1  0.55  0.18  0.86  1.0
  O  O8  1  0.71  0.18  0.15  1.0
  O  O9  1  0.74  0.18  0.44  1.0

Li Fe C C O O O O O O
Li Fe C C O O O O O O 0 3 o o - 0 4 o o - 0 9 - - o 1 2 o o o 1 3 o o o 4 7 o o o 4 9 - o o 5 7 o o o 5 9 - o o 6 8 o o o 6 9 o o o 
LiFe(CO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one C(2), one O(1), one O(3), one O(5), and one O(6) atom. The Li(1)-C(2) bond length is 1.57 Å. The Li(1)-O(1) bond length is 1.35 Å. The Li(1)-O(3) bond length is 2.25 Å. The Li(1)-O(5) bond length is 2.20 Å. The Li(1)-O(6) bond length is 1.76 Å. Fe(1) is bonded in a linear geometry to one C(1), one C(2), one O(3), and one O(4) atom. The Fe(1)-C(1) bond length is 0.60 Å. The Fe(1)-C(2) bond length is 0.60 Å. The Fe(1)-O(3) bond length is 2.53 Å. The Fe(1)-O(4) bond length is 2.53 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one Fe(1) and one O(2) atom. The C(1)-O(2) bond length is 2.12 Å. In the second C site, C(2) is bonded in a distorted linear geometry to one Li(1), one Fe(1), and one O(5) atom. The C(2)-O(5) bond length is 2.12 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Li(1) and one O(4) atom. The O(1)-O(4) bond length is 1.71 Å. In the second O site, O(2) is bonded in a distorted water-like geometry to one C(1) and one O(4) atom. The O(2)-O(4) bond length is 1.64 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one O(5), and one O(6) atom. The O(3)-O(5) bond length is 1.64 Å. The O(3)-O(6) bond length is 1.71 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one O(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one C(2), and one O(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Li(1) and one O(3) atom.