data_Li2SiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2SiP
_chemical_formula_sum   'Li8 Si4 P4'
_cell_volume   249.69
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.15  0.0  0.0  1.0
  Li  Li2  1  0.0  0.15  0.0  1.0
  Li  Li3  1  0.0  0.0  0.15  1.0
  Li  Li4  1  0.68  0.68  0.68  1.0
  Li  Li5  1  0.62  0.62  0.68  1.0
  Li  Li6  1  0.62  0.68  0.62  1.0
  Li  Li7  1  0.68  0.62  0.62  1.0
  Si  Si12  1  0.51  0.51  0.51  1.0
  Si  Si13  1  0.79  0.79  0.51  1.0
  Si  Si14  1  0.79  0.51  0.79  1.0
  Si  Si15  1  0.51  0.79  0.79  1.0
  P  P8  1  0.15  0.15  0.15  1.0
  P  P9  1  0.0  0.15  0.15  1.0
  P  P10  1  0.15  0.0  0.15  1.0
  P  P11  1  0.15  0.15  0.0  1.0

data_Li2SiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2SiP
_chemical_formula_sum   'Li24 Si12 P12'
_cell_volume   749.08
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.04  0.02  0.64  1.0
  Li  Li1  9  0.1  0.05  0.05  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Li  Li3  3  0.0  0.0  0.68  1.0
  Si  Si4  9  0.1  0.19  0.7  1.0
  Si  Si5  3  0.0  0.0  0.51  1.0
  P  P6  9  0.05  0.1  0.1  1.0
  P  P7  3  0.0  0.0  0.15  1.0

Li Li Li Li Li Li Li Li Si Si Si Si P P P P