data_NaCuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.16
_cell_length_c   3.41
_cell_angle_alpha   79.32
_cell_angle_beta   69.42
_cell_angle_gamma   31.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuCl
_chemical_formula_sum   'Na1 Cu1 Cl1'
_cell_volume   64.09
_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  Na2  1  0.97  0.78  0.04  1.0
  Cu  Cu1  1  0.97  0.78  0.54  1.0
  Cl  Cl0  1  0.97  0.78  0.08  1.0

data_NaCuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.95
_cell_length_b   11.66
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   125.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCuCl
_chemical_formula_sum   'Na2 Cu2 Cl2'
_cell_volume   128.18
_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
  Na  Na0  2  0.2  0.0  0.99  1.0
  Cu  Cu1  2  0.2  0.5  0.49  1.0
  Cl  Cl2  2  0.16  0.0  0.94  1.0

Na Cu Cl
Na Cu Cl 0 2 o o o 0 1 o o o 0 1 o o - 1 2 o o o 1 2 o o + 