data_[Y1Zr1S2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8611]
_cell_length_b [5.2745]
_cell_length_c [8.7953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [YZr(SBr)2]
_chemical_formula_sum '[Y1 Zr1 S2 Br2]'
_cell_volume [179.1167]
_cell_formula_units_Z [1]
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
[
  Y  Y0  1  0.0000  0.0000  0.8849  1
  Zr  Zr1  1  0.5000  0.5000  0.1102  1
  S  S2  1  0.0000  0.5000  0.9114  1
  S  S3  1  0.5000  0.0000  0.1084  1
  Br  Br4  1  0.0000  0.5000  0.3324  1
  Br  Br5  1  0.5000  0.0000  0.6527  1
]