data_ZrFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   25.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeCl6
_chemical_formula_sum   'Zr1 Fe1 Cl6'
_cell_volume   854.4
_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  0.67  0.33  0.13  1.0
  Fe  Fe1  1  0.0  0.0  0.13  1.0
  Cl  Cl2  1  0.33  0.31  0.08  1.0
  Cl  Cl3  1  0.69  0.02  0.08  1.0
  Cl  Cl4  1  0.98  0.67  0.08  1.0
  Cl  Cl5  1  0.69  0.67  0.19  1.0
  Cl  Cl6  1  0.98  0.31  0.19  1.0
  Cl  Cl7  1  0.33  0.02  0.19  1.0

Zr Fe Cl Cl Cl Cl Cl Cl 0 2 o o o 0 7 o o o 0 5 o o o 0 3 o o o 0 6 o o o 0 4 o o o 1 5 - - o 1 3 - o o 1 6 - o o 1 4 - - o 1 2 o o o 1 7 o o o 
data_ZrFeCl6
_symmetry_space_group_name_H-M   P312
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   25.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   149
_chemical_formula_structural   ZrFeCl6
_chemical_formula_sum   'Zr1 Fe1 Cl6'
_cell_volume   854.4
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, -z'
  5  '-x+y, y, -z'
  6  'x, 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  0.67  0.33  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  6  0.33  0.02  0.06  1.0
