data_[Na6Sm2Zr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [C2/m]
_cell_length_a [6.6035]
_cell_length_b [11.4408]
_cell_length_c [7.1502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Sm(ZrS3)2]
_chemical_formula_sum '[Na6 Sm2 Zr4 S12]'
_cell_volume [513.4603]
_cell_formula_units_Z [2]
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
[
  Na  Na0  4  0.0000  0.1626  0.5000  1.0
  Na  Na1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr3  4  0.0000  0.3329  0.0000  1.0
  S  S4  8  0.2485  0.3246  0.7727  1.0
  S  S5  4  0.2254  0.5000  0.2276  1.0
]