data_Na5Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   8.17
_cell_angle_alpha   104.9
_cell_angle_beta   104.9
_cell_angle_gamma   30.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Ga
_chemical_formula_sum   'Na5 Ga1'
_cell_volume   181.48
_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  Na1  1  0.99  0.0  0.4  1.0
  Na  Na2  1  0.89  0.0  0.4  1.0
  Na  Na3  1  0.24  0.0  0.88  1.0
  Na  Na4  1  0.55  0.0  0.96  1.0
  Na  Na5  1  0.64  0.0  0.4  1.0
  Ga  Ga0  1  0.05  0.0  0.02  1.0

data_Na5Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   6.77
_cell_length_c   8.17
_cell_angle_alpha   104.9
_cell_angle_beta   90.0
_cell_angle_gamma   105.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Ga
_chemical_formula_sum   'Na5 Ga1'
_cell_volume   181.48
_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  0.01  0.6  1.0
  Na  Na1  1  0.0  0.11  0.6  1.0
  Na  Na2  1  0.0  0.36  0.6  1.0
  Na  Na3  1  0.0  0.45  0.04  1.0
  Na  Na4  1  0.0  0.76  0.12  1.0
  Ga  Ga5  1  0.0  0.95  0.98  1.0

Na Na Na Na Na Ga
Na Na Na Na Na Ga 0 1 o o o 1 4 o o o 2 5 o o + 2 3 o o o 