data_[U1Pa1Cu1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Pa  1.5000  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.3010]
_cell_length_b [6.3010]
_cell_length_c [6.0157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [UPaCuS6]
_chemical_formula_sum '[U1 Pa1 Cu1 S6]'
_cell_volume [206.8403]
_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
[
  U  U0  1  0.3333  0.6667  0.0000  1
  Pa  Pa1  1  0.6667  0.3333  0.5000  1
  Cu  Cu2  1  0.0000  0.0000  0.5000  1
  S  S3  6  0.0101  0.3285  0.7482  1
]