# generated using pymatgen
data_Ca5Sn4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.88766500
_cell_length_b   21.88766500
_cell_length_c   21.88766500
_cell_angle_alpha   166.81690112
_cell_angle_beta   166.81690112
_cell_angle_gamma   18.68531166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Sn4S13
_chemical_formula_sum   'Ca5 Sn4 S13'
_cell_volume   545.34559622
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.00000000  1.0
  Ca  Ca1  1  0.70462500  0.70462500  0.00000000  1.0
  Ca  Ca2  1  0.29537500  0.29537500  0.00000000  1.0
  Ca  Ca3  1  0.60432200  0.60432200  0.00000000  1.0
  Ca  Ca4  1  0.39567800  0.39567800  0.00000000  1.0
  Sn  Sn5  1  0.94193500  0.94193500  0.00000000  1.0
  Sn  Sn6  1  0.05806500  0.05806500  0.00000000  1.0
  Sn  Sn7  1  0.82304300  0.82304300  0.00000000  1.0
  Sn  Sn8  1  0.17695700  0.17695700  0.00000000  1.0
  S  S9  1  0.00000000  0.00000000  0.00000000  1.0
  S  S10  1  0.88499000  0.88499000  0.00000000  1.0
  S  S11  1  0.11501000  0.11501000  0.00000000  1.0
  S  S12  1  0.76779800  0.76779800  0.00000000  1.0
  S  S13  1  0.23220200  0.23220200  0.00000000  1.0
  S  S14  1  0.44326600  0.94326600  0.50000000  1.0
  S  S15  1  0.05673400  0.55673400  0.50000000  1.0
  S  S16  1  0.55673400  0.05673400  0.50000000  1.0
  S  S17  1  0.94326600  0.44326600  0.50000000  1.0
  S  S18  1  0.33551100  0.83551100  0.50000000  1.0
  S  S19  1  0.16448900  0.66448900  0.50000000  1.0
  S  S20  1  0.66448900  0.16448900  0.50000000  1.0
  S  S21  1  0.83551100  0.33551100  0.50000000  1.0