data_[Sr4Ge1Se1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.9338]
_cell_length_b [4.6042]
_cell_length_c [7.9767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sr4GeSeBr2]
_chemical_formula_sum '[Sr4 Ge1 Se1 Br2]'
_cell_volume [274.7916]
_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  2  0.2502  0.0000  0.7135  1.0
  Sr  Sr1  2  0.2723  0.5000  0.2854  1.0
  Ge  Ge2  1  0.5000  0.0000  0.5000  1.0
  Se  Se3  1  0.0000  0.5000  0.5000  1.0
  Br  Br4  1  0.0000  0.0000  0.0000  1.0
  Br  Br5  1  0.5000  0.5000  0.0000  1.0
]