data_LiUBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiUBr4
_chemical_formula_sum   'Li3 U3 Br12'
_cell_volume   594.92
_cell_formula_units_Z   3
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  0.67  0.12  0.36  1.0
  Li  Li2  1  0.0  0.24  0.36  1.0
  U  U3  1  0.67  0.12  0.0  1.0
  U  U4  1  0.0  0.24  0.0  1.0
  U  U5  1  0.0  0.0  0.36  1.0
  Br  Br6  1  0.22  0.12  0.86  1.0
  Br  Br7  1  0.45  0.24  0.87  1.0
  Br  Br8  1  0.9  0.0  0.86  1.0
  Br  Br9  1  0.45  0.0  0.87  1.0
  Br  Br10  1  0.55  0.24  0.86  1.0
  Br  Br11  1  0.78  0.12  0.87  1.0
  Br  Br12  1  0.18  0.04  0.57  1.0
  Br  Br13  1  0.5  0.33  0.15  1.0
  Br  Br14  1  1.0  0.0  0.57  1.0
  Br  Br15  1  0.35  0.0  0.15  1.0
  Br  Br16  1  0.5  0.33  0.57  1.0
  Br  Br17  1  0.82  0.04  0.15  1.0

data_LiUBr4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiUBr4
_chemical_formula_sum   'Li3 U3 Br12'
_cell_volume   594.92
_cell_formula_units_Z   3
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  0.24  0.36  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.67  0.12  0.36  1.0
  U  U3  1  -0.0  0.24  0.0  1.0
  U  U4  1  0.0  0.0  0.36  1.0
  U  U5  1  0.67  0.12  0.0  1.0
  Br  Br6  1  0.18  0.04  0.57  1.0
  Br  Br7  1  0.22  0.12  0.86  1.0
  Br  Br8  1  0.35  0.0  0.15  1.0
  Br  Br9  1  0.45  0.0  0.87  1.0
  Br  Br10  1  0.45  0.24  0.87  1.0
  Br  Br11  1  0.5  0.33  0.15  1.0
  Br  Br12  1  0.5  0.33  0.57  1.0
  Br  Br13  1  0.55  0.24  0.86  1.0
  Br  Br14  1  0.78  0.12  0.87  1.0
  Br  Br15  1  0.82  0.04  0.15  1.0
  Br  Br16  1  0.9  0.0  0.86  1.0
  Br  Br17  1  1.0  0.0  0.57  1.0

Li Li Li U U U Br Br Br Br Br Br Br Br Br Br Br Br