data_NaSrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSrBr2
_chemical_formula_sum   'Na1 Sr1 Br2'
_cell_volume   134.8
_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  0.0  0.0  0.83  1.0
  Sr  Sr3  1  0.95  0.0  0.14  1.0
  Br  Br0  1  0.0  0.0  0.38  1.0
  Br  Br1  1  0.95  0.0  0.49  1.0

data_NaSrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSrBr2
_chemical_formula_sum   'Na1 Sr1 Br2'
_cell_volume   134.8
_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  0.0  0.83  1.0
  Sr  Sr1  1  0.95  0.0  0.14  1.0
  Br  Br2  1  0.0  0.0  0.38  1.0
  Br  Br3  1  0.95  0.0  0.49  1.0

Na Sr Br Br
Na Sr Br Br 0 3 - o o 0 1 - o + 1 2 + o o 2 3 - o o 