data_[Sr3Pb1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2849]
_cell_length_b [6.0535]
_cell_length_c [8.5729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Sr3PbS4]
_chemical_formula_sum '[Sr3 Pb1 S4]'
_cell_volume [222.3704]
_cell_formula_units_Z [1]
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
[
  Sr  Sr0  2  0.5000  0.5000  0.2482  1.0
  Sr  Sr1  1  0.0000  0.0000  0.5000  1.0
  Pb  Pb2  1  0.0000  0.0000  0.0000  1.0
  S  S3  2  0.5000  0.0000  0.2519  1.0
  S  S4  1  0.0000  0.5000  0.0000  1.0
  S  S5  1  0.0000  0.5000  0.5000  1.0
]