data_Sr2NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   6.06
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NbBr
_chemical_formula_sum   'Sr2 Nb1 Br1'
_cell_volume   130.86
_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
  Sr  Sr2  1  0.46  0.0  0.77  1.0
  Sr  Sr3  1  0.49  0.03  0.77  1.0
  Nb  Nb1  1  0.28  0.03  0.75  1.0
  Br  Br0  1  0.98  0.0  0.79  1.0

data_Sr2NbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   6.05
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NbBr
_chemical_formula_sum   'Sr2 Nb1 Br1'
_cell_volume   130.86
_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
  Sr  Sr0  1  0.51  0.23  0.97  1.0
  Sr  Sr1  1  0.54  0.23  0.0  1.0
  Nb  Nb2  1  0.72  0.25  0.97  1.0
  Br  Br3  1  0.02  0.21  0.0  1.0

Sr Sr Nb Br
Sr Sr Nb Br 0 1 o o o 0 2 o o o 1 2 o o o 2 3 - o o 