data_TiNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.59
_cell_angle_alpha   106.68
_cell_angle_beta   106.68
_cell_angle_gamma   40.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2As
_chemical_formula_sum   'Ti1 Nb2 As1'
_cell_volume   67.37
_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
  Ti  Ti3  1  0.83  0.0  0.1  1.0
  Nb  Nb1  1  0.03  0.0  0.08  1.0
  Nb  Nb2  1  0.22  0.0  0.27  1.0
  As  As0  1  0.49  0.0  0.11  1.0

data_TiNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.59
_cell_length_c   4.86
_cell_angle_alpha   106.68
_cell_angle_beta   110.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2As
_chemical_formula_sum   'Ti1 Nb2 As1'
_cell_volume   67.37
_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
  Ti  Ti0  1  0.0  0.1  0.83  1.0
  Nb  Nb1  1  0.0  0.08  0.03  1.0
  Nb  Nb2  1  0.0  0.27  0.22  1.0
  As  As3  1  0.0  0.11  0.49  1.0

Ti Nb Nb As
Ti Nb Nb As 0 1 + o o 0 3 o o o 1 2 o o o 2 3 o o o 