data_YZr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   144.47
_cell_angle_beta   144.47
_cell_angle_gamma   51.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Cl
_chemical_formula_sum   'Y1 Zr2 Cl1'
_cell_volume   97.7
_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  0.0  0.0  0.98  1.0
  Zr  Zr2  1  0.0  0.02  0.99  1.0
  Zr  Zr3  1  0.02  0.0  0.99  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_YZr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   115.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZr2Cl
_chemical_formula_sum   'Y2 Zr4 Cl2'
_cell_volume   195.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.48  0.5  0.98  1.0
  Zr  Zr1  4  0.48  0.49  0.97  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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