data_NaCoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98
_cell_length_b   7.98
_cell_length_c   7.98
_cell_angle_alpha   153.78
_cell_angle_beta   153.78
_cell_angle_gamma   37.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoCl2
_chemical_formula_sum   'Na1 Co1 Cl2'
_cell_volume   99.19
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.81  0.0  0.78  1.0
  Cl  Cl0  1  0.0  0.81  0.78  1.0
  Cl  Cl1  1  0.0  0.0  0.56  1.0

data_NaCoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   7.98
_cell_angle_alpha   103.11
_cell_angle_beta   103.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoCl2
_chemical_formula_sum   'Na1 Co1 Cl2'
_cell_volume   99.19
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.78  0.97  0.97  1.0
  Cl  Cl2  1  0.56  0.56  0.56  1.0
  Cl  Cl3  1  0.97  0.78  0.97  1.0

Na Co Cl Cl
Na Co Cl Cl 0 1 - o - 0 2 o - - 0 3 o o - 1 3 + o o 2 3 o + o 3 3 + o + 3 3 o + + 