data_NaGaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.86
_cell_length_c   3.52
_cell_angle_alpha   73.18
_cell_angle_beta   71.98
_cell_angle_gamma   34.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaAs
_chemical_formula_sum   'Na1 Ga1 As1'
_cell_volume   65.94
_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  0.44  0.53  0.59  1.0
  Ga  Ga1  1  0.44  0.53  0.77  1.0
  As  As0  1  0.44  0.53  0.29  1.0

data_NaGaAs
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.52
_cell_length_b   10.65
_cell_length_c   3.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   NaGaAs
_chemical_formula_sum   'Na2 Ga2 As2'
_cell_volume   131.98
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  0.96  1.0
  Ga  Ga1  2  0.0  0.0  0.79  1.0
  As  As2  2  0.0  0.0  0.27  1.0

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