data_Zr2SiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.41
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiCl
_chemical_formula_sum   'Zr2 Si1 Cl1'
_cell_volume   75.06
_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  0.57  0.7  0.59  1.0
  Zr  Zr3  1  0.57  0.7  0.44  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.51  1.0

data_Zr2SiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.41
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiCl
_chemical_formula_sum   'Zr2 Si1 Cl1'
_cell_volume   75.06
_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  0.57  0.7  0.44  1.0
  Zr  Zr1  1  0.57  0.7  0.59  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.51  1.0

Zr Zr Si Cl
Zr Zr Si Cl 0 1 o o o 0 2 + + + 0 2 + o + 0 2 o + + 0 3 + + o 0 3 o + o 1 2 + + o 1 2 o + o 1 3 + + o 1 3 o + o 2 2 + o o 2 2 o + o 2 3 o o - 2 3 o o o 