data_[Mg2Pa2Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pa  1.5000  1.8000  1.0400
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8086]
_cell_length_b [7.2059]
_cell_length_c [11.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgPa(PbS3)2]
_chemical_formula_sum '[Mg2 Pa2 Pb4 S12]'
_cell_volume [489.7991]
_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
[
  Mg  Mg0  2  0.5000  0.0000  0.0000  1
  Pa  Pa1  2  0.0000  0.0000  0.5000  1
  Pb  Pb2  4  0.2882  0.0672  0.2657  1
  S  S3  4  0.1350  0.0392  0.7535  1
  S  S4  4  0.2536  0.6935  0.5660  1
  S  S5  4  0.3676  0.1936  0.5495  1
]