data_[Pr4Ga4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0310]
_cell_length_b [9.2033]
_cell_length_c [4.4597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrGaSe3]
_chemical_formula_sum '[Pr4 Ga4 Se12]'
_cell_volume [534.7382]
_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  0.2348  0.0000  0.2617  1.0
  Ga  Ga1  4  0.0000  0.3104  0.5000  1.0
  Se  Se2  8  0.1442  0.1976  0.7542  1.0
  Se  Se3  4  0.1011  0.5000  0.2410  1.0
]