data_[Ge3Pb1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.5955]
_cell_length_b [3.9962]
_cell_length_c [11.4821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ge3PbSe4]
_chemical_formula_sum '[Ge3 Pb1 Se4]'
_cell_volume [210.8661]
_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
[
  Ge  Ge0  1  0.1218  0.5000  0.8750  1.0
  Ge  Ge1  1  0.3739  0.5000  0.3689  1.0
  Ge  Ge2  1  0.8732  0.0000  0.1258  1.0
  Pb  Pb3  1  0.5917  0.0000  0.6125  1.0
  Se  Se4  1  0.0105  0.0000  0.3478  1.0
  Se  Se5  1  0.0313  0.5000  0.6545  1.0
  Se  Se6  1  0.4907  0.0000  0.8622  1.0
  Se  Se7  1  0.5069  0.5000  0.1534  1.0
]