data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiPO4
_chemical_formula_sum   'Li2 Ni2 P2 O8'
_cell_volume   132.1
_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  0.66  0.4  0.53  1.0
  Li  Li1  1  0.66  0.6  0.58  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.05  1.0
  P  P12  1  0.66  0.78  0.53  1.0
  P  P13  1  0.66  0.22  0.58  1.0
  O  O4  1  0.66  0.93  0.27  1.0
  O  O5  1  0.42  0.75  0.53  1.0
  O  O6  1  0.91  0.75  0.53  1.0
  O  O7  1  0.66  0.93  0.79  1.0
  O  O8  1  0.66  0.07  0.32  1.0
  O  O9  1  0.42  0.25  0.58  1.0
  O  O10  1  0.91  0.25  0.58  1.0
  O  O11  1  0.66  0.07  0.84  1.0

data_LiNiPO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiPO4
_chemical_formula_sum   'Li2 Ni2 P2 O8'
_cell_volume   132.1
_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  0.66  0.4  0.53  1.0
  Li  Li1  1  0.66  0.6  0.58  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.05  1.0
  P  P4  1  0.66  0.22  0.58  1.0
  P  P5  1  0.66  0.78  0.53  1.0
  O  O6  1  0.42  0.25  0.58  1.0
  O  O7  1  0.42  0.75  0.53  1.0
  O  O8  1  0.66  0.07  0.32  1.0
  O  O9  1  0.66  0.07  0.84  1.0
  O  O10  1  0.66  0.93  0.27  1.0
  O  O11  1  0.66  0.93  0.79  1.0
  O  O12  1  0.91  0.25  0.58  1.0
  O  O13  1  0.91  0.75  0.53  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 11 o o o 0 1 o o o 0 5 o o o 1 4 o o o 1 8 o o o 2 3 o o o 4 7 o o o 4 8 o o o 5 12 o o o 5 11 o o o 6 10 o + o 9 13 o + o 