data_[Pm8Mg4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.6714]
_cell_length_b [7.2725]
_cell_length_c [13.9026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Pm2MgS4]
_chemical_formula_sum '[Pm8 Mg4 S16]'
_cell_volume [674.5161]
_cell_formula_units_Z [4]
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
[
  Pm  Pm0  8  0.0041  0.6022  0.3575  1
  Mg  Mg1  4  0.0000  0.0000  0.5000  1
  S  S2  8  0.1228  0.0363  0.6800  1
  S  S3  8  0.1855  0.1875  0.9583  1
]