data_SrLa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   3.72
_cell_angle_alpha   103.82
_cell_angle_beta   103.82
_cell_angle_gamma   127.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLa2Br
_chemical_formula_sum   'Sr1 La2 Br1'
_cell_volume   148.47
_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  Sr3  1  0.42  0.0  0.0  1.0
  La  La1  1  0.71  0.47  0.0  1.0
  La  La2  1  0.71  0.53  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrLa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.75
_cell_length_c   7.73
_cell_angle_alpha   111.77
_cell_angle_beta   103.82
_cell_angle_gamma   90.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLa2Br
_chemical_formula_sum   'Sr1 La2 Br1'
_cell_volume   148.47
_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  0.0  0.0  0.42  1.0
  La  La1  1  0.47  0.47  0.18  1.0
  La  La2  1  0.53  0.53  0.24  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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