data_[Sm4Zr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1664]
_cell_length_b [3.7376]
_cell_length_c [13.9465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmZrS3]
_chemical_formula_sum '[Sm4 Zr4 S12]'
_cell_volume [425.6827]
_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
[
  Sm  Sm0  4  0.1350  0.7500  0.6958  1.0
  Zr  Zr1  4  0.1763  0.2500  0.9600  1.0
  S  S2  4  0.0073  0.2500  0.1158  1.0
  S  S3  4  0.1584  0.7500  0.2991  1.0
  S  S4  4  0.1598  0.2500  0.5464  1.0
]