data_[Sr6Ge2Se8]
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
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [12.3916]
_cell_length_b [6.2542]
_cell_length_c [6.2551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Sr3GeSe4]
_chemical_formula_sum '[Sr6 Ge2 Se8]'
_cell_volume [484.7682]
_cell_formula_units_Z [2]
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  4  0.2499  0.2485  0.9369  1.0
  Sr  Sr1  2  0.0000  0.2445  0.4354  1.0
  Ge  Ge2  2  0.0000  0.7831  0.9736  1.0
  Se  Se3  4  0.2451  0.7492  0.9385  1.0
  Se  Se4  2  0.0000  0.1953  0.9391  1.0
  Se  Se5  2  0.0000  0.7485  0.3858  1.0
]