data_BaNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.98
_cell_angle_alpha   99.61
_cell_angle_beta   99.61
_cell_angle_gamma   39.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2As
_chemical_formula_sum   'Ba1 Nb2 As1'
_cell_volume   98.71
_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
  Ba  Ba1  1  0.29  0.0  0.94  1.0
  Nb  Nb2  1  0.72  0.0  0.83  1.0
  Nb  Nb3  1  0.87  0.0  0.05  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.13
_cell_length_c   5.98
_cell_angle_alpha   99.61
_cell_angle_beta   90.0
_cell_angle_gamma   109.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2As
_chemical_formula_sum   'Ba1 Nb2 As1'
_cell_volume   98.71
_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
  Ba  Ba0  1  0.0  0.71  0.06  1.0
  Nb  Nb1  1  0.0  0.13  0.95  1.0
  Nb  Nb2  1  0.0  0.28  0.17  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ba Nb Nb As