data_SrGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   6.71
_cell_angle_alpha   102.0
_cell_angle_beta   102.0
_cell_angle_gamma   48.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrGaBr2
_chemical_formula_sum   'Sr1 Ga1 Br2'
_cell_volume   130.52
_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  0.95  0.0  0.26  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.93  0.0  0.78  1.0
  Br  Br1  1  0.96  0.0  0.74  1.0

data_SrGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   5.17
_cell_length_c   6.71
_cell_angle_alpha   102.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrGaBr2
_chemical_formula_sum   'Sr1 Ga1 Br2'
_cell_volume   130.52
_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  0.05  0.74  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.04  0.26  1.0
  Br  Br3  1  0.0  0.07  0.22  1.0

Sr Ga Br Br
Sr Ga Br Br 0 1 + o o 1 3 - o - 1 2 - o - 2 3 o o o 