data_ZrSiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   4.22
_cell_angle_alpha   97.2
_cell_angle_beta   97.2
_cell_angle_gamma   27.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiBr2
_chemical_formula_sum   'Zr1 Si1 Br2'
_cell_volume   107.5
_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
  Zr  Zr3  1  0.99  0.0  0.09  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.83  0.0  0.98  1.0
  Br  Br1  1  0.15  0.0  0.2  1.0

data_ZrSiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.22
_cell_length_c   7.48
_cell_angle_alpha   97.2
_cell_angle_beta   103.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiBr2
_chemical_formula_sum   'Zr1 Si1 Br2'
_cell_volume   107.5
_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
  Zr  Zr0  1  0.0  0.09  0.99  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.2  0.15  1.0
  Br  Br3  1  0.0  0.98  0.83  1.0

Zr Si Br Br