data_Zr5Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   8.4
_cell_angle_alpha   108.06
_cell_angle_beta   108.06
_cell_angle_gamma   33.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Cl
_chemical_formula_sum   'Zr5 Cl1'
_cell_volume   135.24
_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  Zr1  1  0.72  0.0  0.98  1.0
  Zr  Zr2  1  0.87  0.0  0.62  1.0
  Zr  Zr3  1  0.71  0.0  0.95  1.0
  Zr  Zr4  1  0.0  0.0  0.57  1.0
  Zr  Zr5  1  0.7  0.0  0.49  1.0
  Cl  Cl0  1  0.38  0.0  0.83  1.0

data_Zr5Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.57
_cell_length_c   8.4
_cell_angle_alpha   108.06
_cell_angle_beta   90.0
_cell_angle_gamma   106.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Cl
_chemical_formula_sum   'Zr5 Cl1'
_cell_volume   135.24
_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  0.13  0.38  1.0
  Zr  Zr1  1  0.0  0.28  0.02  1.0
  Zr  Zr2  1  0.0  0.29  0.05  1.0
  Zr  Zr3  1  0.0  0.3  0.51  1.0
  Zr  Zr4  1  0.0  1.0  0.43  1.0
  Cl  Cl5  1  0.0  0.62  0.17  1.0

Zr Zr Zr Zr Zr Cl