data_LiPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24
_cell_length_b   8.24
_cell_length_c   8.24
_cell_angle_alpha   24.55
_cell_angle_beta   24.55
_cell_angle_gamma   24.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPBr2
_chemical_formula_sum   'Li1 P1 Br2'
_cell_volume   85.07
_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  Li2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.99  1.0
  Br  Br0  1  0.0  0.0  0.29  1.0
  Br  Br1  1  0.0  0.0  0.68  1.0

data_LiPBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   3.51
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   104.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiPBr2
_chemical_formula_sum   'Li2 P2 Br4'
_cell_volume   170.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  P  P1  2  0.0  0.0  0.01  1.0
  Br  Br2  2  0.0  0.0  0.32  1.0
  Br  Br3  2  0.0  0.0  0.71  1.0

Li P Br Br