data_Nb2FeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   122.5
_cell_angle_beta   122.5
_cell_angle_gamma   85.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeOs
_chemical_formula_sum   'Nb2 Fe1 Os1'
_cell_volume   61.09
_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  Nb1  1  0.16  0.0  0.64  1.0
  Nb  Nb2  1  0.0  0.16  0.64  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.29  1.0

data_Nb2FeOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   132.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2FeOs
_chemical_formula_sum   'Nb4 Fe2 Os2'
_cell_volume   122.19
_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  4  0.42  0.42  0.49  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.0  0.0  0.29  1.0

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