data_ZrFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   4.04
_cell_angle_alpha   91.34
_cell_angle_beta   91.34
_cell_angle_gamma   27.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeBr2
_chemical_formula_sum   'Zr1 Fe1 Br2'
_cell_volume   97.13
_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  0.96  0.0  0.02  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.92  0.0  0.09  1.0
  Br  Br1  1  0.0  0.0  0.95  1.0

data_ZrFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.04
_cell_length_c   7.22
_cell_angle_alpha   91.34
_cell_angle_beta   103.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeBr2
_chemical_formula_sum   'Zr1 Fe1 Br2'
_cell_volume   97.13
_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  0.02  0.96  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.09  0.92  1.0
  Br  Br3  1  0.0  0.95  0.0  1.0

Zr Fe Br Br
Zr Fe Br Br 0 1 + o o 0 2 o o o 1 3 o o - 