data_[Sm10Pa4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [15.4574]
_cell_length_b [7.4886]
_cell_length_c [9.0596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm5(PaS6)2]
_chemical_formula_sum '[Sm10 Pa4 S24]'
_cell_volume [1000.3957]
_cell_formula_units_Z [2]
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
[
  Sm  Sm0  4  0.1887  0.5000  0.8203  1
  Sm  Sm1  4  0.2072  0.5000  0.3655  1
  Sm  Sm2  2  0.0000  0.0000  0.5000  1
  Pa  Pa3  4  0.0000  0.2548  0.0000  1
  S  S4  8  0.1486  0.2525  0.5639  1
  S  S5  8  0.1772  0.2717  0.0943  1
  S  S6  4  0.0006  0.5000  0.2192  1
  S  S7  4  0.0094  0.0000  0.8055  1
]