data_ZrBeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.25
_cell_angle_alpha   105.42
_cell_angle_beta   105.42
_cell_angle_gamma   110.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeCl2
_chemical_formula_sum   'Zr1 Be1 Cl2'
_cell_volume   73.09
_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  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.48  0.85  0.0  1.0
  Cl  Cl2  1  0.48  0.15  0.0  1.0

data_ZrBeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   110.89
_cell_angle_beta   105.42
_cell_angle_gamma   105.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeCl2
_chemical_formula_sum   'Zr1 Be1 Cl2'
_cell_volume   73.09
_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  0.96  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.48  0.15  1.0
  Cl  Cl3  1  0.0  0.48  0.85  1.0

Zr Be Cl Cl
Zr Be Cl Cl 0 1 + o o 2 3 o + o 