data_[Mg6Sc3Pa3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.5528]
_cell_length_b [6.5528]
_cell_length_c [17.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mg2ScPaS6]
_chemical_formula_sum '[Mg6 Sc3 Pa3 S18]'
_cell_volume [666.9629]
_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
[
  Mg  Mg0  3  0.0000  0.0000  0.4867  1
  Mg  Mg1  3  0.0000  0.0000  0.9850  1
  Sc  Sc2  3  0.0000  0.0000  0.6786  1
  Pa  Pa3  3  0.0000  0.0000  0.1775  1
  S  S4  9  0.0005  0.6932  0.5863  1
  S  S5  9  0.0224  0.3519  0.7507  1
]