data_[Sm3Dy12Mg3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Dy  1.2200  1.7500  1.1310
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.9989]
_cell_length_b [7.9989]
_cell_length_c [19.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SmDy4MgS8]
_chemical_formula_sum '[Sm3 Dy12 Mg3 S24]'
_cell_volume [1089.7281]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0027  1.0
  Dy  Dy1  9  0.1706  0.3412  0.8323  1.0
  Dy  Dy2  3  0.0000  0.0000  0.6254  1.0
  Mg  Mg3  3  0.0000  0.0000  0.3753  1.0
  S  S4  9  0.0067  0.5033  0.7529  1.0
  S  S5  9  0.1758  0.3515  0.5787  1.0
  S  S6  3  0.0000  0.0000  0.2464  1.0
  S  S7  3  0.0000  0.0000  0.7586  1.0
]