data_[Sr4Ge4Se12]
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 [C2/m]
_cell_length_a [12.5252]
_cell_length_b [9.4733]
_cell_length_c [4.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrGeSe3]
_chemical_formula_sum '[Sr4 Ge4 Se12]'
_cell_volume [581.1082]
_cell_formula_units_Z [4]
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  0.2114  0.0000  0.2743  1.0
  Ge  Ge1  4  0.0000  0.3246  0.5000  1.0
  Se  Se2  8  0.1384  0.2070  0.7541  1.0
  Se  Se3  4  0.1010  0.5000  0.2558  1.0
]