data_NaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   149.75
_cell_angle_beta   65.92
_cell_angle_gamma   122.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCl
_chemical_formula_sum   'Na3 Cl3'
_cell_volume   150.29
_cell_formula_units_Z   3
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  0.86  0.16  0.93  1.0
  Na  Na4  1  0.0  0.0  0.84  1.0
  Na  Na5  1  0.86  0.84  0.93  1.0
  Cl  Cl0  1  0.86  0.14  0.59  1.0
  Cl  Cl1  1  0.0  0.97  0.66  1.0
  Cl  Cl2  1  0.86  0.86  0.59  1.0

data_NaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   6.79
_cell_length_c   7.11
_cell_angle_alpha   118.52
_cell_angle_beta   105.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCl
_chemical_formula_sum   'Na3 Cl3'
_cell_volume   150.29
_cell_formula_units_Z   3
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  0.16  0.16  1.0
  Na  Na1  1  0.3  0.22  0.37  1.0
  Na  Na2  1  0.99  0.91  0.05  1.0
  Cl  Cl3  1  0.01  0.27  0.42  1.0
  Cl  Cl4  1  0.28  0.55  0.69  1.0
  Cl  Cl5  1  0.97  0.31  0.31  1.0

Na Na Na Cl Cl Cl