data_NbFe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   143.01
_cell_angle_beta   130.41
_cell_angle_gamma   63.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Os
_chemical_formula_sum   'Nb1 Fe2 Os1'
_cell_volume   56.55
_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  0.0  1.0
  Fe  Fe0  1  0.0  0.1  0.11  1.0
  Fe  Fe1  1  0.59  0.0  0.14  1.0
  Os  Os3  1  0.0  0.0  0.25  1.0

data_NbFe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.19
_cell_length_c   5.0
_cell_angle_alpha   114.8
_cell_angle_beta   108.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Os
_chemical_formula_sum   'Nb1 Fe2 Os1'
_cell_volume   56.55
_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  0.0  0.0  1.0
  Fe  Fe1  1  0.45  0.86  0.45  1.0
  Fe  Fe2  1  0.89  0.98  0.98  1.0
  Os  Os3  1  0.75  0.75  0.75  1.0

Nb Fe Fe Os
Nb Fe Fe Os 0 1 o o o 0 3 o o o 1 3 o o o 2 3 + o o 