data_[Zr4Ge4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7688]
_cell_length_b [16.4955]
_cell_length_c [10.5504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ZrGeSe4]
_chemical_formula_sum '[Zr4 Ge4 Se16]'
_cell_volume [655.9028]
_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
[
  Zr  Zr0  4  0.0000  0.3422  0.2296  1.0
  Ge  Ge1  4  0.0000  0.2246  0.0269  1.0
  Se  Se2  4  0.0000  0.0361  0.7517  1.0
  Se  Se3  4  0.0000  0.1050  0.5536  1.0
  Se  Se4  4  0.0000  0.2717  0.8016  1.0
  Se  Se5  4  0.0000  0.3741  0.4976  1.0
]