data_Zr2FeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeCl
_chemical_formula_sum   'Zr2 Fe1 Cl1'
_cell_volume   73.04
_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  0.55  0.55  0.42  1.0
  Zr  Zr3  1  0.55  0.55  0.2  1.0
  Fe  Fe1  1  0.0  0.0  0.81  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2FeCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2FeCl
_chemical_formula_sum   'Zr4 Fe2 Cl2'
_cell_volume   146.09
_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
  Zr  Zr0  2  0.05  0.5  0.2  1.0
  Zr  Zr1  2  0.05  0.5  0.42  1.0
  Fe  Fe2  2  0.0  0.0  0.81  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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