data_[Ba1Sr2Ge1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9490]
_cell_length_b [9.3147]
_cell_length_c [7.1643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaSr2GeBr8]
_chemical_formula_sum '[Ba1 Sr2 Ge1 Br8]'
_cell_volume [463.7274]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.0000  1.0
  Sr  Sr1  2  0.5000  0.2384  0.5000  1.0
  Ge  Ge2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2309  0.2220  0.1561  1.0
  Br  Br4  2  0.2521  0.0000  0.6766  1.0
  Br  Br5  2  0.2704  0.5000  0.6376  1.0
]