data_LiPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   7.33
_cell_angle_alpha   151.0
_cell_angle_beta   151.0
_cell_angle_gamma   41.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPtBr2
_chemical_formula_sum   'Li1 Pt1 Br2'
_cell_volume   92.53
_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
  Pt  Pt3  1  0.0  0.84  0.43  1.0
  Br  Br0  1  0.0  0.0  0.86  1.0
  Br  Br1  1  0.84  0.0  0.43  1.0

data_LiPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   7.33
_cell_angle_alpha   104.5
_cell_angle_beta   104.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPtBr2
_chemical_formula_sum   'Li1 Pt1 Br2'
_cell_volume   92.53
_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
  Pt  Pt1  1  0.59  0.43  0.59  1.0
  Br  Br2  1  0.43  0.59  0.59  1.0
  Br  Br3  1  0.86  0.86  0.86  1.0

Li Pt Br Br
Li Pt Br Br 0 2 o o - 1 3 - + o 