data_[Sb5S7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.0311]
_cell_length_b [10.0311]
_cell_length_c [16.4951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Sb5S7]
_chemical_formula_sum '[Sb5 S7]'
_cell_volume [1437.4267]
_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
[
  Sb  Sb0  3  0.0000  0.7378  0.4498  1
  Sb  Sb1  2  0.3333  0.6667  0.4617  1
  S  S2  6  0.2120  0.7874  0.5405  1
  S  S3  1  0.0000  0.0000  0.4842  1
]