data_image0
_chemical_formula_structural       ZrSZrSBrSZrIZrSBr2
_chemical_formula_sum              "Zr4 S4 Br3 I1"
_cell_length_a       3.770647309986831
_cell_length_b       10.129398339805462
_cell_length_c       20.85719896676178
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.01445343184419

_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  0.7473163710663022  0.12613781349409056  0.5320919792578952  1.0000
  S   S1        1.0  0.24885135630359725  0.6260026028784059  0.4464845722975723  1.0000
  Zr  Zr2       1.0  0.7487531776259169  0.6260545791232739  0.5318871089871167  1.0000
  S   S2        1.0  0.748977518015586  0.8763714151767656  0.541065642993772  1.0000
  Br  Br1       1.0  0.7479017872203028  0.3758539851936077  0.3595375698314231  1.0000
  S   S3        1.0  0.7478708812571967  0.3758032132612769  0.541117054499301  1.0000
  Zr  Zr3       1.0  0.24910790941563798  0.8752689645664002  0.4557086963185683  1.0000
  I   I1        1.0  0.24864445436171353  0.6260590267525751  0.6405298617177729  1.0000
  Zr  Zr4       1.0  0.2479522325557853  0.3767409712877987  0.4557229575815727  1.0000
  S   S4        1.0  0.24745214169760343  0.12600864074627732  0.446631161492261  1.0000
  Br  Br2       1.0  0.2473274976699952  0.12601114983859457  0.6282922132009824  1.0000
  Br  Br3       1.0  0.7492605370195055  0.8763669150161368  0.3595493417860557  1.0000