data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   5.17
_cell_length_c   7.39
_cell_angle_alpha   90.23
_cell_angle_beta   103.14
_cell_angle_gamma   102.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiPO4
_chemical_formula_sum   'Li2 Ni2 P2 O8'
_cell_volume   162.85
_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  0.88  0.21  0.08  1.0
  Li  Li1  1  0.85  0.46  0.1  1.0
  Ni  Ni2  1  0.53  0.61  0.26  1.0
  Ni  Ni3  1  0.2  0.05  0.92  1.0
  P  P4  1  0.26  0.01  0.9  1.0
  P  P5  1  0.46  0.65  0.29  1.0
  O  O6  1  0.43  0.0  0.76  1.0
  O  O7  1  0.3  0.66  0.42  1.0
  O  O8  1  0.23  0.21  0.43  1.0
  O  O9  1  0.49  0.45  0.75  1.0
  O  O10  1  0.01  0.33  0.59  1.0
  O  O11  1  0.72  0.34  0.6  1.0
  O  O12  1  0.49  0.21  0.55  1.0
  O  O13  1  0.24  0.45  0.64  1.0

data_LiNiPO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.49
_cell_length_b   5.17
_cell_length_c   7.39
_cell_angle_alpha   90.23
_cell_angle_beta   103.14
_cell_angle_gamma   102.11
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiNiPO4
_chemical_formula_sum   'Li2 Ni2 P2 O8'
_cell_volume   162.85
_cell_formula_units_Z   2
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  0.49  0.12  0.01  1.0
  Ni  Ni1  2  0.16  0.28  0.17  1.0
  P  P2  2  0.1  0.32  0.2  1.0
  O  O3  2  0.06  0.67  0.67  1.0
  O  O4  2  0.12  0.88  0.46  1.0
  O  O5  2  0.13  0.12  0.66  1.0
  O  O6  2  0.36  0.01  0.51  1.0

Li Li Ni Ni P P O O O O O O O O
Li Li Ni Ni P P O O O O O O O O 0 1 o o o 2 5 o o o 3 4 o o o 4 6 o o o 5 7 o o o 8 12 o o o 9 13 o o o 10 13 o o o 11 12 o o o 