data_YNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNb2As
_chemical_formula_sum   'Y1 Nb2 As1'
_cell_volume   76.1
_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
  Y  Y3  1  0.98  0.0  0.0  1.0
  Nb  Nb1  1  0.49  0.62  0.97  1.0
  Nb  Nb2  1  0.49  0.38  0.97  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_YNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   94.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNb2As
_chemical_formula_sum   'Y1 Nb2 As1'
_cell_volume   76.1
_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
  Y  Y0  1  0.0  0.98  0.0  1.0
  Nb  Nb1  1  0.97  0.49  0.38  1.0
  Nb  Nb2  1  0.97  0.49  0.62  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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