data_Nb2SnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.21
_cell_angle_alpha   101.38
_cell_angle_beta   101.38
_cell_angle_gamma   40.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SnAs
_chemical_formula_sum   'Nb2 Sn1 As1'
_cell_volume   75.61
_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  0.46  0.0  0.95  1.0
  Nb  Nb2  1  0.43  0.0  0.15  1.0
  Sn  Sn3  1  0.95  0.0  0.55  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Nb2SnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.79
_cell_length_c   5.21
_cell_angle_alpha   101.38
_cell_angle_beta   90.0
_cell_angle_gamma   110.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SnAs
_chemical_formula_sum   'Nb2 Sn1 As1'
_cell_volume   75.61
_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  0.54  0.05  1.0
  Nb  Nb1  1  0.0  0.57  0.85  1.0
  Sn  Sn2  1  0.0  0.05  0.45  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Nb Nb Sn As
Nb Nb Sn As 0 1 o o + 0 2 - o o 0 3 + o + 0 3 o o + 1 2 o o o 1 3 o o o 2 3 + o o 2 3 + o + 