data_Na2GaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   4.39
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   106.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GaCu
_chemical_formula_sum   'Na2 Ga1 Cu1'
_cell_volume   90.51
_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  0.49  0.0  0.5  1.0
  Na  Na3  1  0.09  0.19  0.7  1.0
  Ga  Ga1  1  0.29  0.19  0.16  1.0
  Cu  Cu0  1  0.28  0.0  0.09  1.0

data_Na2GaCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.39
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   106.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GaCu
_chemical_formula_sum   'Na2 Ga1 Cu1'
_cell_volume   90.51
_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  0.09  0.19  0.7  1.0
  Na  Na1  1  0.49  0.0  0.5  1.0
  Ga  Ga2  1  0.29  0.19  0.16  1.0
  Cu  Cu3  1  0.28  0.0  0.09  1.0

Na Na Ga Cu
Na Na Ga Cu 0 3 o o o 0 2 o o o 0 1 o o o 0 1 + o o 1 3 o o + 1 2 o o + 2 3 o o o 