data_Na2GaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GaAs
_chemical_formula_sum   'Na2 Ga1 As1'
_cell_volume   84.42
_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  0.55  0.34  0.46  1.0
  Na  Na3  1  0.55  0.66  0.46  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.09  0.0  0.0  1.0

data_Na2GaAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   112.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GaAs
_chemical_formula_sum   'Na2 Ga1 As1'
_cell_volume   84.42
_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  0.46  0.55  0.34  1.0
  Na  Na1  1  0.46  0.55  0.66  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.09  0.0  1.0

Na Na Ga As
Na Na Ga As 0 1 o o o 2 3 o o o 