data_LiPa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPa3
_chemical_formula_sum   'Li2 Pa6'
_cell_volume   177.83
_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  0.0  0.68  0.26  1.0
  Li  Li1  1  0.19  0.84  0.78  1.0
  Pa  Pa2  1  0.0  0.92  0.78  1.0
  Pa  Pa3  1  0.53  0.57  0.78  1.0
  Pa  Pa4  1  0.47  0.57  0.78  1.0
  Pa  Pa5  1  0.19  0.61  0.26  1.0
  Pa  Pa6  1  0.66  0.96  0.26  1.0
  Pa  Pa7  1  0.72  0.96  0.26  1.0

data_LiPa3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.04
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiPa3
_chemical_formula_sum   'Li2 Pa6'
_cell_volume   177.83
_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  0.24  0.9  0.42  1.0
  Pa  Pa1  2  0.24  0.1  0.35  1.0
  Pa  Pa2  2  0.24  0.57  0.7  1.0
  Pa  Pa3  2  0.24  0.63  0.7  1.0

Li Li Pa Pa Pa Pa Pa Pa
Li Li Pa Pa Pa Pa Pa Pa 0 5 o o o 1 2 o o o 3 4 o o o 6 7 o o o 