data_LiYNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   132.22
_cell_angle_beta   132.22
_cell_angle_gamma   69.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYNi2
_chemical_formula_sum   'Li1 Y1 Ni2'
_cell_volume   61.35
_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
  Y  Y3  1  0.0  0.96  0.99  1.0
  Ni  Ni1  1  0.96  0.0  0.99  1.0
  Ni  Ni2  1  0.0  0.0  0.98  1.0

data_LiYNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   4.85
_cell_angle_alpha   113.89
_cell_angle_beta   113.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYNi2
_chemical_formula_sum   'Li1 Y1 Ni2'
_cell_volume   61.35
_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
  Y  Y1  1  0.02  0.99  0.02  1.0
  Ni  Ni2  1  0.98  0.98  0.98  1.0
  Ni  Ni3  1  0.99  0.02  0.02  1.0

Li Y Ni Ni