data_[Pr12Si2Ge4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8506]
_cell_length_b [4.3086]
_cell_length_c [8.6544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6SiGe2Se3]
_chemical_formula_sum '[Pr12 Si2 Ge4 Se6]'
_cell_volume [682.0949]
_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
[
  Pr  Pr0  4  0.0016  0.0000  0.2433  1
  Pr  Pr1  4  0.1642  0.5000  0.0873  1
  Pr  Pr2  4  0.1683  0.5000  0.5783  1
  Si  Si3  2  0.0000  0.5000  0.0000  1
  Ge  Ge4  4  0.1666  0.0000  0.3330  1
  Se  Se5  4  0.1668  0.0000  0.8331  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]