data_NaGaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaSi2
_chemical_formula_sum   'Na1 Ga1 Si2'
_cell_volume   77.89
_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  0.64  1.0
  Ga  Ga0  1  0.32  0.0  0.88  1.0
  Si  Si2  1  0.32  0.0  0.47  1.0
  Si  Si3  1  0.0  0.0  0.48  1.0

data_NaGaSi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaGaSi2
_chemical_formula_sum   'Na1 Ga1 Si2'
_cell_volume   77.93
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.64  1.0
  Ga  Ga1  1  0.32  0.0  0.88  1.0
  Si  Si2  1  0.0  0.0  0.48  1.0
  Si  Si3  1  0.32  0.0  0.47  1.0

Na Ga Si Si
Na Ga Si Si 0 3 o o o 0 1 o o o 2 3 o o o 