# generated using pymatgen
data_CaZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58770000
_cell_length_b   7.08233400
_cell_length_c   9.66205400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrS3
_chemical_formula_sum   'Ca4 Zr4 S12'
_cell_volume   450.79560977
_cell_formula_units_Z   4
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  0.03338700  0.09278000  0.25000000  1.0
  Ca  Ca1  1  0.53338700  0.40722000  0.75000000  1.0
  Ca  Ca2  1  0.46661300  0.59278000  0.25000000  1.0
  Ca  Ca3  1  0.96661300  0.90722000  0.75000000  1.0
  Zr  Zr4  1  0.50000000  0.00000000  0.00000000  1.0
  Zr  Zr5  1  0.00000000  0.50000000  0.00000000  1.0
  Zr  Zr6  1  0.00000000  0.50000000  0.50000000  1.0
  Zr  Zr7  1  0.50000000  0.00000000  0.50000000  1.0
  S  S8  1  0.81661500  0.19056600  0.56411000  1.0
  S  S9  1  0.31661500  0.30943400  0.43589000  1.0
  S  S10  1  0.68338500  0.69056600  0.93589000  1.0
  S  S11  1  0.18338500  0.80943400  0.06411000  1.0
  S  S12  1  0.18338500  0.80943400  0.43589000  1.0
  S  S13  1  0.68338500  0.69056600  0.56411000  1.0
  S  S14  1  0.31661500  0.30943400  0.06411000  1.0
  S  S15  1  0.81661500  0.19056600  0.93589000  1.0
  S  S16  1  0.62541700  0.96550800  0.25000000  1.0
  S  S17  1  0.12541700  0.53449200  0.75000000  1.0
  S  S18  1  0.87458300  0.46550800  0.25000000  1.0
  S  S19  1  0.37458300  0.03449200  0.75000000  1.0