data_Zr2AlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   33.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlCl
_chemical_formula_sum   'Zr2 Al1 Cl1'
_cell_volume   82.03
_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  Zr2  1  0.0  0.0  0.94  1.0
  Zr  Zr3  1  0.5  0.0  0.79  1.0
  Al  Al0  1  0.0  0.0  0.28  1.0
  Cl  Cl1  1  0.5  0.0  0.88  1.0

data_Zr2AlCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.15
_cell_length_b   4.99
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2AlCl
_chemical_formula_sum   'Zr2 Al1 Cl1'
_cell_volume   82.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.06  0.0  0.06  1.0
  Zr  Zr1  1  0.21  0.5  0.21  1.0
  Al  Al2  1  0.72  0.0  0.72  1.0
  Cl  Cl3  1  0.12  0.5  0.12  1.0

Zr Zr Al Cl