data_SrTiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   150.17
_cell_angle_beta   150.17
_cell_angle_gamma   42.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiBr
_chemical_formula_sum   'Sr1 Ti1 Br1'
_cell_volume   79.35
_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  0.0  0.0  0.24  1.0
  Ti  Ti2  1  0.0  0.0  0.18  1.0
  Br  Br0  1  0.0  0.0  0.35  1.0

data_SrTiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   111.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrTiBr
_chemical_formula_sum   'Sr2 Ti2 Br2'
_cell_volume   158.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.76  1.0
  Ti  Ti1  2  0.0  0.0  0.82  1.0
  Br  Br2  2  0.0  0.0  0.65  1.0

Sr Ti Br