data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.62
_cell_length_b   6.23
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuPO4
_chemical_formula_sum   'Li8 Cu4 P4 O16'
_cell_volume   344.39
_cell_formula_units_Z   4
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  0.02  0.01  0.2  1.0
  Li  Li1  1  0.71  0.01  0.62  1.0
  Li  Li2  1  0.02  0.1  0.2  1.0
  Li  Li3  1  0.71  0.1  0.62  1.0
  Li  Li4  1  0.6  0.22  0.01  1.0
  Li  Li5  1  0.9  0.22  0.59  1.0
  Li  Li6  1  0.6  0.13  0.01  1.0
  Li  Li7  1  0.9  0.13  0.59  1.0
  Cu  Cu8  1  0.45  0.67  0.28  1.0
  Cu  Cu9  1  0.14  0.67  0.32  1.0
  Cu  Cu10  1  0.47  0.56  0.89  1.0
  Cu  Cu11  1  0.17  0.56  0.92  1.0
  P  P12  1  0.93  0.56  0.97  1.0
  P  P13  1  0.24  0.56  0.63  1.0
  P  P14  1  0.38  0.67  0.57  1.0
  P  P15  1  0.69  0.67  0.24  1.0
  O  O16  1  0.87  0.67  0.97  1.0
  O  O17  1  0.54  0.67  0.58  1.0
  O  O18  1  0.64  0.92  0.18  1.0
  O  O19  1  0.38  0.56  0.18  1.0
  O  O20  1  0.67  0.31  0.57  1.0
  O  O21  1  0.23  0.67  0.03  1.0
  O  O22  1  0.07  0.56  0.63  1.0
  O  O23  1  0.75  0.56  0.24  1.0
  O  O24  1  0.98  0.31  0.03  1.0
  O  O25  1  0.05  0.56  0.37  1.0
  O  O26  1  0.67  0.8  0.57  1.0
  O  O27  1  0.98  0.8  0.03  1.0
  O  O28  1  0.64  0.42  0.18  1.0
  O  O29  1  0.94  0.42  0.63  1.0
  O  O30  1  0.56  0.67  0.84  1.0
  O  O31  1  0.94  0.92  0.63  1.0

data_Li2CuPO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.21
_cell_length_b   6.23
_cell_length_c   10.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li2CuPO4
_chemical_formula_sum   'Li8 Cu4 P4 O16'
_cell_volume   344.39
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.4  0.9  1.0
  Li  Li1  2  0.01  0.49  0.9  1.0
  Li  Li2  2  0.41  0.51  0.79  1.0
  Li  Li3  2  0.41  0.6  0.79  1.0
  Cu  Cu4  2  0.28  0.94  0.67  1.0
  Cu  Cu5  2  0.32  0.94  0.36  1.0
  P  P6  2  0.03  0.94  0.43  1.0
  P  P7  2  0.37  0.94  0.12  1.0
  O  O8  2  0.03  0.94  0.27  1.0
  O  O9  2  0.03  0.3  0.14  1.0
  O  O10  2  0.03  0.81  0.14  1.0
  O  O11  2  0.24  0.06  0.75  1.0
  O  O12  2  0.37  0.06  0.06  1.0
  O  O13  2  0.42  0.06  0.43  1.0
  O  O14  2  0.43  0.19  0.17  1.0
  O  O15  2  0.43  0.7  0.17  1.0

Li Li Li Li Li Li Li Li Cu Cu Cu Cu P P P P O O O O O O O O O O O O O O O O
Li Li Li Li Li Li Li Li Cu Cu Cu Cu P P P P O O O O O O O O O O O O O O O O 0 2 o o o 0 27 - - o 1 3 o o o 1 26 o - o 2 24 - o o 3 20 o o o 4 6 o o o 4 28 o o o 5 7 o o o 5 29 o o o 6 18 o - o 7 31 o - o 8 19 o o o 8 14 o o o 9 25 o o o 10 30 o o o 11 21 o o + 11 13 o o o 12 16 o o o 12 24 o o + 12 27 o o + 13 22 o o o 13 14 o o o 14 17 o o o 15 23 o o o 15 18 o o o 15 28 o o o 16 27 o o + 17 26 o o o 17 30 o o o 22 29 - o o 22 25 o o o 23 28 o o o 
Li2CuPO4 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Li2CuPO4 clusters. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Li(3) and one O(8) atom. The Li(1)-Li(3) bond length is 0.55 Å. The Li(1)-O(8) bond length is 1.62 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Li(4) and one O(7) atom. The Li(2)-Li(4) bond length is 0.55 Å. The Li(2)-O(7) bond length is 1.38 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Li(1) and one O(3) atom. The Li(3)-O(3) bond length is 1.62 Å. In the fourth Li site, Li(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one O(5) atom. The Li(4)-O(5) bond length is 1.38 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. The Cu(1)-O(2) bond length is 1.81 Å. The Cu(1)-O(4) bond length is 1.14 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one O(2) and one O(6) atom. The Cu(2)-O(2) bond length is 1.91 Å. The Cu(2)-O(6) bond length is 1.19 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 0.94 Å. The P(1)-O(2) bond length is 2.35 Å. The P(1)-O(3) bond length is 1.67 Å. In the second P site, P(2) is bonded in a 1-coordinate geometry to one O(2) atom. The P(2)-O(2) bond length is 1.71 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(2), one P(1), one P(2), one O(6), and one O(7) atom. The O(2)-O(6) bond length is 1.39 Å. The O(2)-O(7) bond length is 1.62 Å. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(4) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Cu(2) and one O(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(2) and one O(2) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one Li(1) atom.