data_ZrGeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   7.41
_cell_angle_alpha   154.19
_cell_angle_beta   141.51
_cell_angle_gamma   46.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeBr2
_chemical_formula_sum   'Zr1 Ge1 Br2'
_cell_volume   110.08
_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  0.0  0.0  0.8  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.44  0.24  1.0
  Br  Br1  1  0.66  0.0  0.56  1.0

data_ZrGeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.89
_cell_length_c   7.41
_cell_angle_alpha   109.25
_cell_angle_beta   102.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeBr2
_chemical_formula_sum   'Zr1 Ge1 Br2'
_cell_volume   110.08
_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  0.2  0.2  0.2  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.1  0.44  0.1  1.0
  Br  Br3  1  0.76  0.2  0.2  1.0

Zr Ge Br Br