data_NaGaSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84
_cell_length_b   9.84
_cell_length_c   9.84
_cell_angle_alpha   20.53
_cell_angle_beta   20.53
_cell_angle_gamma   20.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaSn2
_chemical_formula_sum   'Na1 Ga1 Sn2'
_cell_volume   102.66
_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  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.45  1.0
  Sn  Sn2  1  0.0  0.0  0.91  1.0
  Sn  Sn3  1  0.0  0.0  0.99  1.0

data_NaGaSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.08
_cell_length_b   3.51
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   101.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaGaSn2
_chemical_formula_sum   'Na2 Ga2 Sn4'
_cell_volume   205.32
_cell_formula_units_Z   2
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  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.55  1.0
  Sn  Sn2  2  0.0  0.0  0.01  1.0
  Sn  Sn3  2  0.0  0.0  0.09  1.0

Na Ga Sn Sn
Na Ga Sn Sn 0 3 o o - 0 2 o o - 1 1 o + - 1 1 + - o 1 1 + o - 2 3 o o o 