data_NbAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.53
_cell_angle_alpha   93.38
_cell_angle_beta   93.38
_cell_angle_gamma   32.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlSi2
_chemical_formula_sum   'Nb1 Al1 Si2'
_cell_volume   61.77
_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
  Nb  Nb1  1  0.18  0.0  0.48  1.0
  Al  Al0  1  0.75  0.0  0.18  1.0
  Si  Si2  1  0.2  0.0  0.42  1.0
  Si  Si3  1  0.26  0.0  0.24  1.0

data_NbAlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.53
_cell_length_c   5.02
_cell_angle_alpha   93.38
_cell_angle_beta   106.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlSi2
_chemical_formula_sum   'Nb1 Al1 Si2'
_cell_volume   61.77
_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
  Nb  Nb0  1  0.0  0.48  0.18  1.0
  Al  Al1  1  0.0  0.18  0.75  1.0
  Si  Si2  1  0.0  0.24  0.26  1.0
  Si  Si3  1  0.0  0.42  0.2  1.0

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