data_ZrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   3.64
_cell_length_c   30.7
_cell_angle_alpha   90.0
_cell_angle_beta   92.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrS3
_chemical_formula_sum   'Zr2 S6'
_cell_volume   578.43
_cell_formula_units_Z   2
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  Zr0  1  0.66  0.25  0.11  1.0
  Zr  Zr1  1  0.18  0.75  0.2  1.0
  S  S2  1  0.99  0.25  0.25  1.0
  S  S3  1  0.86  0.75  0.06  1.0
  S  S4  1  0.68  0.75  0.17  1.0
  S  S5  1  0.17  0.25  0.14  1.0
  S  S6  1  0.45  0.75  0.06  1.0
  S  S7  1  0.4  0.25  0.25  1.0

Zr Zr S S S S S S 0 6 o - o 0 6 o o o 0 5 o o o 0 5 + o o 0 3 o - o 0 3 o o o 0 4 o - o 0 4 o o o 1 5 o o o 1 5 o + o 1 2 - o o 1 2 - + o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o + o 2 7 + o o 3 6 o o o 
data_ZrS3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   5.17
_cell_length_b   3.64
_cell_length_c   30.7
_cell_angle_alpha   90.0
_cell_angle_beta   92.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   ZrS3
_chemical_formula_sum   'Zr2 S6'
_cell_volume   578.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  0.24  0.25  0.95  1.0
  S  S1  2  0.03  0.75  0.9  1.0
  S  S2  2  0.25  0.75  0.02  1.0
  S  S3  2  0.43  0.75  0.9  1.0
