data_BaLi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   141.82
_cell_angle_beta   117.67
_cell_angle_gamma   75.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Br
_chemical_formula_sum   'Ba1 Li2 Br1'
_cell_volume   134.62
_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
  Ba  Ba0  1  0.0  0.27  0.28  1.0
  Li  Li2  1  0.0  0.27  0.57  1.0
  Li  Li3  1  0.0  0.0  0.06  1.0
  Br  Br1  1  0.0  0.0  0.06  1.0

data_BaLi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   62.33
_cell_angle_beta   70.91
_cell_angle_gamma   70.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Br
_chemical_formula_sum   'Ba1 Li2 Br1'
_cell_volume   134.62
_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
  Ba  Ba0  1  0.28  -0.0  0.98  1.0
  Li  Li1  1  0.06  -0.0  0.94  1.0
  Li  Li2  1  0.57  0.0  0.7  1.0
  Br  Br3  1  0.06  -0.0  0.94  1.0
