data_NaCuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuSe
_chemical_formula_sum   'Na2 Cu2 Se2'
_cell_volume   114.87
_cell_formula_units_Z   2
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  0.04  0.0  0.55  1.0
  Na  Na1  1  0.0  0.04  0.32  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.04  0.04  0.0  1.0
  Se  Se4  1  0.04  0.0  0.53  1.0
  Se  Se5  1  0.0  0.04  0.34  1.0

data_NaCuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCuSe
_chemical_formula_sum   'Na4 Cu4 Se4'
_cell_volume   229.74
_cell_formula_units_Z   4
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  0.0  0.0  0.32  1.0
  Na  Na1  2  0.04  0.0  0.55  1.0
  Cu  Cu2  4  0.02  0.02  0.0  1.0
  Se  Se3  2  0.0  0.0  0.34  1.0
  Se  Se4  2  0.04  0.0  0.53  1.0

Na Na Cu Cu Se Se
Na Na Cu Cu Se Se 0 4 o o o 1 5 o o o 2 3 o o o 