# generated using pymatgen
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96436557
_cell_length_b   6.96436557
_cell_length_c   15.34578563
_cell_angle_alpha   86.94957343
_cell_angle_beta   86.94957343
_cell_angle_gamma   58.02128904
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnS3
_chemical_formula_sum   'Ca5 Sn5 S15'
_cell_volume   630.18491565
_cell_formula_units_Z   5
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  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.66288300  0.66288300  0.13622000  1.0
  Ca  Ca2  1  0.33711700  0.33711700  0.86378000  1.0
  Ca  Ca3  1  0.73726600  0.73726600  0.61862100  1.0
  Ca  Ca4  1  0.26273400  0.26273400  0.38137900  1.0
  Sn  Sn5  1  0.96025400  0.96025400  0.29091200  1.0
  Sn  Sn6  1  0.03974600  0.03974600  0.70908800  1.0
  Sn  Sn7  1  0.68855000  0.68855000  0.88613100  1.0
  Sn  Sn8  1  0.31145000  0.31145000  0.11386900  1.0
  Sn  Sn9  1  0.00000000  0.00000000  0.50000000  1.0
  S  S10  1  0.00000000  0.50000000  0.00000000  1.0
  S  S11  1  0.50000000  0.00000000  0.00000000  1.0
  S  S12  1  0.50000000  0.50000000  0.00000000  1.0
  S  S13  1  0.91292200  0.91292200  0.84343700  1.0
  S  S14  1  0.42653100  0.94333100  0.76886100  1.0
  S  S15  1  0.94333100  0.42653100  0.76886100  1.0
  S  S16  1  0.08707800  0.08707800  0.15656300  1.0
  S  S17  1  0.57346900  0.05666900  0.23113900  1.0
  S  S18  1  0.05666900  0.57346900  0.23113900  1.0
  S  S19  1  0.81241500  0.81241500  0.43417600  1.0
  S  S20  1  0.31185700  0.81190200  0.37761000  1.0
  S  S21  1  0.81190200  0.31185700  0.37761000  1.0
  S  S22  1  0.18758500  0.18758500  0.56582400  1.0
  S  S23  1  0.68814300  0.18809800  0.62239000  1.0
  S  S24  1  0.18809800  0.68814300  0.62239000  1.0