data_Ba2LiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   4.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiBr
_chemical_formula_sum   'Ba2 Li1 Br1'
_cell_volume   156.74
_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  0.13  0.29  0.01  1.0
  Ba  Ba1  1  0.13  0.71  0.01  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.25  0.0  0.0  1.0

data_Ba2LiBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.25
_cell_length_b   4.02
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   94.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2LiBr
_chemical_formula_sum   'Ba2 Li1 Br1'
_cell_volume   156.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.13  0.0  0.29  1.0
  Ba  Ba1  1  0.13  0.0  0.71  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.25  0.0  0.0  1.0

Ba Ba Li Br
Ba Ba Li Br 0 2 o o o 0 3 o o o 1 2 o + o 1 3 o + o 2 3 o o o 