data_NbFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.7
_cell_angle_alpha   99.9
_cell_angle_beta   99.9
_cell_angle_gamma   33.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeOs2
_chemical_formula_sum   'Nb1 Fe1 Os2'
_cell_volume   58.45
_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  0.66  0.0  0.42  1.0
  Fe  Fe0  1  0.07  0.0  0.27  1.0
  Os  Os2  1  0.04  0.0  0.14  1.0
  Os  Os3  1  0.61  0.0  0.11  1.0

data_NbFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.7
_cell_length_c   4.76
_cell_angle_alpha   99.9
_cell_angle_beta   106.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeOs2
_chemical_formula_sum   'Nb1 Fe1 Os2'
_cell_volume   58.45
_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  0.42  0.66  1.0
  Fe  Fe1  1  0.0  0.27  0.07  1.0
  Os  Os2  1  0.0  0.11  0.61  1.0
  Os  Os3  1  0.0  0.14  0.04  1.0

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