data_image0
_chemical_formula_structural       Zr2SZrS
_chemical_formula_sum              "Zr3 S2"
_cell_length_a       3.5280164711227364
_cell_length_b       3.5280164711227364
_cell_length_c       36.050538
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  '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  Zr1       1.0  0.5000000012581096  0.5000000012581096  0.5  1.0000
  Zr  Zr2       1.0  7.968936614675447e-18  0.0  0.5523938214181435  1.0000
  S   S1        1.0  0.5000000012581096  0.5000000012581096  0.5753504241739748  1.0000
  Zr  Zr3       1.0  6.45725047448685e-18  0.0  0.4476061785818563  1.0000
  S   S2        1.0  0.5000000012581096  0.5000000012581096  0.4246495758260251  1.0000