data_[Ag2Ge1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8948]
_cell_length_b [5.3512]
_cell_length_c [19.7510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ag2GeSe4]
_chemical_formula_sum '[Ag2 Ge1 Se4]'
_cell_volume [517.3419]
_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
[
  Ag  Ag0  1  0.1135  0.0000  0.6347  1
  Ag  Ag1  1  0.5966  0.5000  0.5754  1
  Ge  Ge2  1  0.1167  0.5000  0.4955  1
  Se  Se3  2  0.9341  0.2404  0.3993  1
  Se  Se4  1  0.4412  0.5000  0.3941  1
  Se  Se5  1  0.6129  0.0000  0.6017  1
]