data_Sr2SbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   4.06
_cell_angle_alpha   94.45
_cell_angle_beta   94.45
_cell_angle_gamma   90.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SbBr
_chemical_formula_sum   'Sr2 Sb1 Br1'
_cell_volume   133.01
_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  0.81  0.97  0.02  1.0
  Sr  Sr3  1  0.81  0.03  0.02  1.0
  Sb  Sb1  1  0.06  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sr2SbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   90.16
_cell_angle_beta   94.45
_cell_angle_gamma   94.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SbBr
_chemical_formula_sum   'Sr2 Sb1 Br1'
_cell_volume   133.01
_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  0.02  0.81  0.97  1.0
  Sr  Sr1  1  0.02  0.81  0.03  1.0
  Sb  Sb2  1  0.0  0.06  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sr Sr Sb Br
Sr Sr Sb Br 0 1 o + o 2 3 o o o 