data_Ca2FeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FeCl
_chemical_formula_sum   'Ca2 Fe1 Cl1'
_cell_volume   94.48
_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
  Ca  Ca0  1  0.85  0.09  0.67  1.0
  Ca  Ca1  1  0.85  0.91  0.67  1.0
  Fe  Fe3  1  0.71  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2FeCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.33
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2FeCl
_chemical_formula_sum   'Ca2 Fe1 Cl1'
_cell_volume   94.52
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ca  Ca0  2  0.67  0.09  0.85  1.0
  Fe  Fe1  1  0.0  0.0  0.71  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

Ca Ca Fe Cl
Ca Ca Fe Cl 0 1 o - o 0 2 o o + 0 3 + o + 1 2 o + + 1 3 + + + 2 3 + o o 