data_[Ca6Sm3Pa3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0324]
_cell_length_b [7.0324]
_cell_length_c [18.6606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca2SmPaS6]
_chemical_formula_sum '[Ca6 Sm3 Pa3 S18]'
_cell_volume [799.2028]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4759  1
  Ca  Ca1  3  0.0000  0.0000  0.9813  1
  Sm  Sm2  3  0.0000  0.0000  0.1843  1
  Pa  Pa3  3  0.0000  0.0000  0.6785  1
  S  S4  9  0.0448  0.3433  0.7517  1
  S  S5  9  0.0486  0.6806  0.2543  1
]