data_Sr2TiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.18
_cell_angle_alpha   109.99
_cell_angle_beta   109.99
_cell_angle_gamma   32.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiBr
_chemical_formula_sum   'Sr2 Ti1 Br1'
_cell_volume   133.56
_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  Sr1  1  0.2  0.0  0.38  1.0
  Sr  Sr2  1  0.27  0.0  0.11  1.0
  Ti  Ti3  1  0.67  0.0  0.99  1.0
  Br  Br0  1  0.52  0.0  0.18  1.0

data_Sr2TiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   6.18
_cell_length_c   6.58
_cell_angle_alpha   109.99
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiBr
_chemical_formula_sum   'Sr2 Ti1 Br1'
_cell_volume   133.56
_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  0.11  0.27  1.0
  Sr  Sr1  1  0.0  0.38  0.2  1.0
  Ti  Ti2  1  0.0  0.99  0.67  1.0
  Br  Br3  1  0.0  0.18  0.52  1.0

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