data_Na2LiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   9.68
_cell_angle_alpha   100.22
_cell_angle_beta   100.22
_cell_angle_gamma   59.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiBr
_chemical_formula_sum   'Na2 Li1 Br1'
_cell_volume   122.21
_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
  Na  Na2  1  0.7  0.0  0.12  1.0
  Na  Na3  1  0.13  0.0  0.6  1.0
  Li  Li1  1  0.62  0.0  0.11  1.0
  Br  Br0  1  0.4  0.0  0.39  1.0

data_Na2LiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.87
_cell_length_c   9.68
_cell_angle_alpha   100.22
_cell_angle_beta   90.0
_cell_angle_gamma   119.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiBr
_chemical_formula_sum   'Na2 Li1 Br1'
_cell_volume   122.21
_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
  Na  Na0  1  0.0  0.3  0.88  1.0
  Na  Na1  1  0.0  0.87  0.4  1.0
  Li  Li2  1  0.0  0.38  0.89  1.0
  Br  Br3  1  0.0  0.6  0.61  1.0

Na Na Li Br
Na Na Li Br 0 2 o o o 1 3 o o o 