data_LiPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   132.41
_cell_angle_beta   132.41
_cell_angle_gamma   69.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPt2Br
_chemical_formula_sum   'Li1 Pt2 Br1'
_cell_volume   66.12
_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  Li1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.01  0.0  0.05  1.0
  Pt  Pt3  1  0.0  0.0  0.09  1.0
  Br  Br0  1  0.0  0.01  0.05  1.0

data_LiPt2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   124.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiPt2Br
_chemical_formula_sum   'Li2 Pt4 Br2'
_cell_volume   132.23
_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
  Pt  Pt1  2  0.0  0.0  0.09  1.0
  Pt  Pt2  2  0.49  0.5  0.04  1.0
  Br  Br3  2  0.49  0.5  0.04  1.0

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