data_[Na1Ca2Sn1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8914]
_cell_length_b [4.0219]
_cell_length_c [6.9723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaCa2SnS4]
_chemical_formula_sum '[Na1 Ca2 Sn1 S4]'
_cell_volume [183.4545]
_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
[
  Na  Na0  1  0.0000  0.5000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.0000  0.5000  1.0
  Ca  Ca2  1  0.5000  0.5000  0.0000  1.0
  Sn  Sn3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.2477  0.5000  0.2448  1.0
  S  S5  2  0.2495  0.0000  0.7650  1.0
]