data_[Sm12Ga4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9085]
_cell_length_b [13.5664]
_cell_length_c [6.5903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm3GaS6]
_chemical_formula_sum '[Sm12 Ga4 S24]'
_cell_volume [975.2960]
_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  8  0.1849  0.0998  0.9826  1.0
  Sm  Sm1  4  0.0000  0.4002  0.8961  1.0
  Ga  Ga2  4  0.0000  0.1990  0.5207  1.0
  S  S3  8  0.1617  0.4730  0.1892  1.0
  S  S4  8  0.1642  0.2644  0.6941  1.0
  S  S5  4  0.0000  0.0404  0.6617  1.0
  S  S6  4  0.0000  0.2172  0.1752  1.0
]