data_YZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   5.83
_cell_angle_alpha   101.37
_cell_angle_beta   101.37
_cell_angle_gamma   41.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrCl2
_chemical_formula_sum   'Y1 Zr1 Cl2'
_cell_volume   84.11
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.78  0.0  0.85  1.0
  Cl  Cl0  1  0.26  0.0  0.16  1.0
  Cl  Cl1  1  0.3  0.0  0.54  1.0

data_YZrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.71
_cell_length_c   5.83
_cell_angle_alpha   101.37
_cell_angle_beta   90.0
_cell_angle_gamma   110.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrCl2
_chemical_formula_sum   'Y1 Zr1 Cl2'
_cell_volume   84.11
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.22  0.15  1.0
  Cl  Cl2  1  0.0  0.7  0.46  1.0
  Cl  Cl3  1  0.0  0.74  0.84  1.0

Y Zr Cl Cl
Y Zr Cl Cl 0 1 - o - 0 2 o o o 1 3 o o o 2 3 o o o 