data_NaGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   120.8
_cell_angle_beta   120.8
_cell_angle_gamma   88.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaBr2
_chemical_formula_sum   'Na1 Ga1 Br2'
_cell_volume   108.62
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.0  0.85  1.0
  Br  Br0  1  0.66  0.0  0.92  1.0
  Br  Br1  1  0.0  0.66  0.92  1.0

data_NaGaBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   134.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaGaBr2
_chemical_formula_sum   'Na2 Ga2 Br4'
_cell_volume   217.24
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.15  0.0  0.15  1.0
  Br  Br2  4  0.4  0.33  0.73  1.0

Na Ga Br Br