data_[Pr4As4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9640]
_cell_length_b [4.1243]
_cell_length_c [8.0986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrAsSe3]
_chemical_formula_sum '[Pr4 As4 Se12]'
_cell_volume [560.2005]
_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
[
  Pr  Pr0  4  0.2049  0.0000  0.2499  1
  As  As1  4  0.0622  0.5000  0.7248  1
  Se  Se2  4  0.0215  0.0000  0.2192  1
  Se  Se3  4  0.1602  0.5000  0.9809  1
  Se  Se4  4  0.1791  0.0000  0.6096  1
]