data_NaBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   4.5
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBeBr2
_chemical_formula_sum   'Na1 Be1 Br2'
_cell_volume   87.57
_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  0.77  0.25  0.72  1.0
  Be  Be0  1  0.0  0.0  0.19  1.0
  Br  Br1  1  0.77  0.25  0.37  1.0
  Br  Br2  1  0.0  0.0  0.47  1.0

data_NaBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.5
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBeBr2
_chemical_formula_sum   'Na1 Be1 Br2'
_cell_volume   87.57
_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  0.77  0.25  0.72  1.0
  Be  Be1  1  0.0  0.0  0.19  1.0
  Br  Br2  1  0.0  0.0  0.47  1.0
  Br  Br3  1  0.77  0.25  0.37  1.0

Na Be Br Br