data_ZrSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39
_cell_length_b   3.75
_cell_length_c   14.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnS3
_chemical_formula_sum   'Zr4 Sn4 S12'
_cell_volume   493.39
_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
  Zr  Zr16  1  0.21  0.81  0.67  1.0
  Zr  Zr17  1  0.51  0.81  0.34  1.0
  Zr  Zr18  1  0.88  0.94  0.66  1.0
  Zr  Zr19  1  0.18  0.94  0.34  1.0
  Sn  Sn12  1  0.96  0.94  0.36  1.0
  Sn  Sn13  1  0.26  0.94  0.65  1.0
  Sn  Sn14  1  0.13  0.81  0.36  1.0
  Sn  Sn15  1  0.43  0.81  0.65  1.0
  S  S0  1  0.6  0.81  0.12  1.0
  S  S1  1  0.6  0.94  0.51  1.0
  S  S2  1  0.24  0.81  0.0  1.0
  S  S3  1  0.54  0.81  0.01  1.0
  S  S4  1  0.29  0.94  0.5  1.0
  S  S5  1  0.3  0.81  0.89  1.0
  S  S6  1  0.09  0.94  0.12  1.0
  S  S7  1  0.1  0.81  0.51  1.0
  S  S8  1  0.85  0.94  0.0  1.0
  S  S9  1  0.15  0.94  0.0  1.0
  S  S10  1  0.79  0.81  0.5  1.0
  S  S11  1  0.79  0.94  0.88  1.0

data_ZrSnS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.75
_cell_length_b   9.39
_cell_length_c   14.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrSnS3
_chemical_formula_sum   'Zr4 Sn4 S12'
_cell_volume   493.39
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Zr  Zr0  2  0.06  0.18  0.16  1.0
  Zr  Zr1  2  0.06  0.49  0.84  1.0
  Sn  Sn2  2  0.06  0.26  0.86  1.0
  Sn  Sn3  2  0.06  0.57  0.15  1.0
  S  S4  2  0.06  0.09  0.38  1.0
  S  S5  2  0.06  0.15  0.5  1.0
  S  S6  2  0.06  0.4  0.62  1.0
  S  S7  2  0.06  0.46  0.5  1.0
  S  S8  2  0.06  0.6  1.0  1.0
  S  S9  2  0.06  0.9  0.01  1.0

Zr Zr Zr Zr Sn Sn Sn Sn S S S S S S S S S S S S