data_NaGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   151.34
_cell_angle_beta   130.72
_cell_angle_gamma   58.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaCu2
_chemical_formula_sum   'Na1 Ga1 Cu2'
_cell_volume   62.38
_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  0.42  1.0
  Ga  Ga2  1  0.0  0.32  0.34  1.0
  Cu  Cu0  1  0.0  0.32  0.54  1.0
  Cu  Cu1  1  0.0  0.0  0.32  1.0

data_NaGaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.64
_cell_length_c   5.57
_cell_angle_alpha   114.64
_cell_angle_beta   104.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaCu2
_chemical_formula_sum   'Na1 Ga1 Cu2'
_cell_volume   62.38
_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  0.0  0.42  0.42  1.0
  Ga  Ga1  1  0.68  0.01  0.01  1.0
  Cu  Cu2  1  0.0  0.32  0.32  1.0
  Cu  Cu3  1  0.68  0.22  0.22  1.0

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