data_[Ge4As4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [3.9509]
_cell_length_b [18.1740]
_cell_length_c [20.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ge2As2Se]
_chemical_formula_sum '[Ge4 As4 Se2]'
_cell_volume [1504.9945]
_cell_formula_units_Z [2]
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  4  0.2500  0.4127  0.1692  1
  As  As1  4  0.2500  0.4345  0.7535  1
  Se  Se2  2  0.2500  0.5000  0.0853  1
]