data_SrGeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrGeBr2
_chemical_formula_sum   'Sr1 Ge1 Br2'
_cell_volume   109.34
_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  0.55  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.77  0.2  0.14  1.0
  Br  Br1  1  0.77  0.8  0.14  1.0

data_SrGeBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.29
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrGeBr2
_chemical_formula_sum   'Sr1 Ge1 Br2'
_cell_volume   109.35
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.55  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br2  2  0.14  0.2  0.77  1.0

Sr Ge Br Br