data_[Pr1Sc1Se1O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9867]
_cell_length_b [3.9867]
_cell_length_c [6.1163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [PrScSeO2]
_chemical_formula_sum '[Pr1 Sc1 Se1 O2]'
_cell_volume [97.2093]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.6911  1
  Sc  Sc1  1  0.0000  0.0000  0.0216  1
  Se  Se2  1  0.0000  0.0000  0.4542  1
  O  O3  2  0.0000  0.5000  0.9165  1
]