data_[Sr1Pa2Cu1Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pa  1.5000  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.1823]
_cell_length_b [6.1823]
_cell_length_c [8.7547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrPa2CuSe8]
_chemical_formula_sum '[Sr1 Pa2 Cu1 Se8]'
_cell_volume [289.7865]
_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
[
  Sr  Sr0  1  0.0000  0.0000  0.5000  1
  Pa  Pa1  2  0.3333  0.6667  0.8763  1
  Cu  Cu2  1  0.0000  0.0000  0.0000  1
  Se  Se3  6  0.1749  0.8251  0.1757  1
  Se  Se4  2  0.3333  0.6667  0.5749  1
]