data_ZrBeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   142.57
_cell_angle_beta   142.57
_cell_angle_gamma   53.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeCl2
_chemical_formula_sum   'Zr1 Be1 Cl2'
_cell_volume   69.64
_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  0.84  0.56  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.84  0.0  0.56  1.0
  Cl  Cl2  1  0.0  0.0  0.12  1.0

data_ZrBeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.75
_cell_angle_alpha   108.72
_cell_angle_beta   108.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeCl2
_chemical_formula_sum   'Zr1 Be1 Cl2'
_cell_volume   69.64
_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  0.72  0.56  0.72  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.12  0.12  0.12  1.0
  Cl  Cl3  1  0.56  0.72  0.72  1.0

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