data_[Pa4Cu4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmc2_1]
_cell_length_a [4.1581]
_cell_length_b [21.4168]
_cell_length_c [6.3570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PaCuSe3]
_chemical_formula_sum '[Pa4 Cu4 Se12]'
_cell_volume [566.1142]
_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
[
  Pa  Pa0  4  0.0000  0.3382  0.4614  1
  Cu  Cu1  4  0.0000  0.1177  0.5983  1
  Se  Se2  4  0.0000  0.1180  0.2083  1
  Se  Se3  4  0.0000  0.2251  0.7409  1
  Se  Se4  4  0.0000  0.4341  0.1970  1
]