data_NaCu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   131.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu2Cl
_chemical_formula_sum   'Na1 Cu2 Cl1'
_cell_volume   81.74
_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
  Cu  Cu1  1  0.23  0.24  0.5  1.0
  Cu  Cu2  1  0.23  0.76  0.5  1.0
  Cl  Cl0  1  0.47  0.0  0.0  1.0

data_NaCu2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.93
_cell_length_b   3.0
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   114.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaCu2Cl
_chemical_formula_sum   'Na1 Cu2 Cl1'
_cell_volume   81.74
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.24  0.5  0.01  1.0
  Cu  Cu2  1  0.76  0.5  0.53  1.0
  Cl  Cl3  1  0.0  0.0  0.53  1.0

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