data_[Ca1Pa2Cu1S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [P-3m1]
_cell_length_a [5.8835]
_cell_length_b [5.8835]
_cell_length_c [8.1319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CaPa2CuS8]
_chemical_formula_sum '[Ca1 Pa2 Cu1 S8]'
_cell_volume [243.7773]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.5000  1
  Pa  Pa1  2  0.3333  0.6667  0.8679  1
  Cu  Cu2  1  0.0000  0.0000  0.0000  1
  S  S3  6  0.1750  0.3501  0.1758  1
  S  S4  2  0.3333  0.6667  0.5659  1
]