data_Nb2AgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   25.11
_cell_angle_beta   25.11
_cell_angle_gamma   25.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AgB
_chemical_formula_sum   'Nb2 Ag1 B1'
_cell_volume   63.72
_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  Nb2  1  0.0  0.0  0.9  1.0
  Nb  Nb3  1  0.0  0.0  0.53  1.0
  Ag  Ag0  1  0.0  0.0  0.72  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Nb2AgB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   3.21
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   104.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2AgB
_chemical_formula_sum   'Nb4 Ag2 B2'
_cell_volume   127.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.47  1.0
  Nb  Nb1  2  -0.0  0.0  0.1  1.0
  Ag  Ag2  2  -0.0  0.0  0.28  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Nb Nb Ag B