data_YZr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   133.49
_cell_angle_beta   133.49
_cell_angle_gamma   67.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Cl
_chemical_formula_sum   'Y1 Zr2 Cl1'
_cell_volume   95.98
_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  Y1  1  0.25  0.0  0.37  1.0
  Zr  Zr2  1  0.0  0.0  0.73  1.0
  Zr  Zr3  1  0.0  0.25  0.37  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_YZr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.7
_cell_angle_alpha   113.26
_cell_angle_beta   113.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Cl
_chemical_formula_sum   'Y1 Zr2 Cl1'
_cell_volume   95.98
_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  0.37  0.11  0.11  1.0
  Zr  Zr1  1  0.11  0.37  0.11  1.0
  Zr  Zr2  1  0.73  0.73  0.73  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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