data_[Fe4Ge4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8216]
_cell_length_b [6.0466]
_cell_length_c [6.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeGeSe]
_chemical_formula_sum '[Fe4 Ge4 Se4]'
_cell_volume [188.5639]
_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
[
  Fe  Fe0  4  0.2391  0.5074  0.4965  1
  Ge  Ge1  4  0.3479  0.1605  0.6959  1
  Se  Se2  4  0.1602  0.6264  0.8253  1
]