data_Li2CoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   11.54
_cell_angle_alpha   95.54
_cell_angle_beta   95.54
_cell_angle_gamma   55.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoP2O7
_chemical_formula_sum   'Li4 Co2 P4 O14'
_cell_volume   258.12
_cell_formula_units_Z   2
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  0.18  0.68  0.58  1.0
  Li  Li1  1  0.21  0.68  0.62  1.0
  Li  Li2  1  0.81  0.32  0.84  1.0
  Li  Li3  1  0.84  0.32  0.89  1.0
  Co  Co4  1  0.69  0.79  0.73  1.0
  Co  Co5  1  0.32  0.21  0.0  1.0
  P  P6  1  0.65  1.0  0.27  1.0
  P  P7  1  0.99  1.0  0.46  1.0
  P  P8  1  0.02  0.0  0.01  1.0
  P  P9  1  0.36  0.0  0.19  1.0
  O  O10  1  0.73  0.44  0.83  1.0
  O  O11  1  0.94  0.05  0.84  1.0
  O  O12  1  0.09  0.38  0.52  1.0
  O  O13  1  0.66  0.44  0.38  1.0
  O  O14  1  0.32  0.12  0.87  1.0
  O  O15  1  0.56  0.38  0.21  1.0
  O  O16  1  0.7  0.05  0.89  1.0
  O  O17  1  0.31  0.95  0.57  1.0
  O  O18  1  0.46  0.62  0.26  1.0
  O  O19  1  0.69  0.88  0.6  1.0
  O  O20  1  0.36  0.56  0.09  1.0
  O  O21  1  0.93  0.62  0.94  1.0
  O  O22  1  0.08  0.95  0.63  1.0
  O  O23  1  0.29  0.56  0.64  1.0

data_Li2CoP2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.85
_cell_length_b   5.23
_cell_length_c   11.54
_cell_angle_alpha   95.54
_cell_angle_beta   90.0
_cell_angle_gamma   117.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoP2O7
_chemical_formula_sum   'Li4 Co2 P4 O14'
_cell_volume   258.12
_cell_formula_units_Z   2
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  0.32  0.11  0.38  1.0
  Li  Li1  1  0.32  0.14  0.42  1.0
  Li  Li2  1  0.68  0.84  0.11  1.0
  Li  Li3  1  0.68  0.87  0.16  1.0
  Co  Co4  1  0.21  0.52  0.27  1.0
  Co  Co5  1  0.79  0.47  -0.0  1.0
  P  P6  1  0.0  0.01  0.54  1.0
  P  P7  1  0.0  0.35  0.73  1.0
  P  P8  1  1.0  0.63  0.81  1.0
  P  P9  1  1.0  0.97  0.99  1.0
  O  O10  1  0.05  0.74  0.43  1.0
  O  O11  1  0.05  0.98  0.37  1.0
  O  O12  1  0.12  0.42  0.4  1.0
  O  O13  1  0.38  0.45  0.06  1.0
  O  O14  1  0.38  0.92  0.74  1.0
  O  O15  1  0.44  0.09  0.91  1.0
  O  O16  1  0.44  0.15  0.36  1.0
  O  O17  1  0.56  0.83  0.17  1.0
  O  O18  1  0.56  0.89  0.62  1.0
  O  O19  1  0.62  0.06  0.79  1.0
  O  O20  1  0.62  0.53  0.48  1.0
  O  O21  1  0.88  0.56  0.13  1.0
  O  O22  1  0.95  0.01  0.16  1.0
  O  O23  1  0.95  0.24  0.11  1.0

Li Li Li Li Co Co P P P P O O O O O O O O O O O O O O
Li2CoP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one Li(2), one P(2), one O(10), one O(13), one O(14), one O(3), and one O(8) atom. The Li(1)-Li(2) bond length is 0.52 Å. The Li(1)-P(2) bond length is 1.98 Å. The Li(1)-O(10) bond length is 2.16 Å. The Li(1)-O(13) bond length is 1.27 Å. The Li(1)-O(14) bond length is 0.93 Å. The Li(1)-O(3) bond length is 1.92 Å. The Li(1)-O(8) bond length is 1.89 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(1), one O(13), one O(14), and one O(8) atom. The Li(2)-O(13) bond length is 1.16 Å. The Li(2)-O(14) bond length is 0.58 Å. The Li(2)-O(8) bond length is 1.93 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one Li(4), one O(1), one O(2), and one O(7) atom. The Li(3)-Li(4) bond length is 0.52 Å. The Li(3)-O(1) bond length is 0.58 Å. The Li(3)-O(2) bond length is 1.16 Å. The Li(3)-O(7) bond length is 1.93 Å. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one Li(3), one P(3), one O(12), one O(2), and one O(7) atom. The Li(4)-P(3) bond length is 1.98 Å. The Li(4)-O(12) bond length is 1.92 Å. The Li(4)-O(2) bond length is 1.27 Å. The Li(4)-O(7) bond length is 1.89 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one O(1), one O(10), one O(7), and one O(8) atom. The Co(1)-O(1) bond length is 2.07 Å. The Co(1)-O(10) bond length is 1.67 Å. The Co(1)-O(7) bond length is 2.23 Å. The Co(1)-O(8) bond length is 2.39 Å. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to one P(3), one O(11), one O(12), one O(5), and one O(7) atom. The Co(2)-P(3) bond length is 2.35 Å. The Co(2)-O(11) bond length is 2.09 Å. The Co(2)-O(12) bond length is 2.04 Å. The Co(2)-O(5) bond length is 1.57 Å. The Co(2)-O(7) bond length is 2.15 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one O(6) atom. The P(1)-O(6) bond length is 1.98 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Li(1), one O(13), one O(4), and one O(8) atom. The P(2)-O(13) bond length is 1.96 Å. The P(2)-O(4) bond length is 2.22 Å. The P(2)-O(8) bond length is 1.94 Å. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Li(4), one Co(2), one O(11), one O(12), one O(2), and one O(7) atom. The P(3)-O(11) bond length is 2.22 Å. The P(3)-O(12) bond length is 2.38 Å. The P(3)-O(2) bond length is 1.96 Å. The P(3)-O(7) bond length is 1.94 Å. In the fourth P site, P(4) is bonded in a distorted single-bond geometry to one O(9) atom. The P(4)-O(9) bond length is 1.98 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Li(3) and one Co(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(3), one Li(4), one P(3), and one O(7) atom. The O(2)-O(7) bond length is 1.45 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1) and one O(8) atom. The O(3)-O(8) bond length is 1.99 Å. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one P(2) and one O(9) atom. The O(4)-O(9) bond length is 1.64 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Co(2) and one O(7) atom. The O(5)-O(7) bond length is 1.82 Å. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one P(1), one O(11), and one O(9) atom. The O(6)-O(11) bond length is 1.64 Å. The O(6)-O(9) bond length is 1.14 Å. In the seventh O site, O(7) is bonded in a 8-coordinate geometry to one Li(3), one Li(4), one Co(1), one Co(2), one P(3), one O(12), one O(2), and one O(5) atom. The O(7)-O(12) bond length is 1.99 Å. In the eighth O site, O(8) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Co(1), one P(2), one O(10), one O(13), and one O(3) atom. The O(8)-O(10) bond length is 1.82 Å. The O(8)-O(13) bond length is 1.45 Å. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one P(4), one O(4), and one O(6) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Li(1), one Co(1), and one O(8) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Co(2), one P(3), and one O(6) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Li(4), one Co(2), one P(3), and one O(7) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), one P(2), and one O(8) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Li(1) and one Li(2) atom.