data_NaAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   6.22
_cell_angle_alpha   100.65
_cell_angle_beta   100.65
_cell_angle_gamma   40.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAlSi2
_chemical_formula_sum   'Na1 Al1 Si2'
_cell_volume   80.8
_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
  Al  Al0  1  0.61  0.0  0.05  1.0
  Si  Si2  1  0.98  0.0  0.06  1.0
  Si  Si3  1  0.23  0.0  0.04  1.0

data_NaAlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.5
_cell_length_c   6.22
_cell_angle_alpha   100.65
_cell_angle_beta   90.0
_cell_angle_gamma   110.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAlSi2
_chemical_formula_sum   'Na1 Al1 Si2'
_cell_volume   80.8
_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  0.0  0.0  1.0
  Al  Al1  1  0.0  0.39  0.95  1.0
  Si  Si2  1  0.0  0.02  0.94  1.0
  Si  Si3  1  0.0  0.77  0.96  1.0

Na Al Si Si
Na Al Si Si 0 2 - o o 0 1 - o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 + o o 