data_[Pr4Ge1P2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ge  2.0100  1.2500  0.7700
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3687]
_cell_length_b [4.2342]
_cell_length_c [7.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4GeP2Se]
_chemical_formula_sum '[Pr4 Ge1 P2 Se1]'
_cell_volume [217.1340]
_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  2  0.2382  0.0000  0.7417  1.0
  Pr  Pr1  2  0.2412  0.5000  0.2480  1.0
  Ge  Ge2  1  0.5000  0.0000  0.5000  1.0
  P  P3  1  0.0000  0.0000  0.0000  1.0
  P  P4  1  0.0000  0.5000  0.5000  1.0
  Se  Se5  1  0.5000  0.5000  0.0000  1.0
]