data_Nb2CoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   18.45
_cell_angle_beta   18.45
_cell_angle_gamma   18.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoOs
_chemical_formula_sum   'Nb2 Co1 Os1'
_cell_volume   61.62
_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  0.0  0.0  0.64  1.0
  Nb  Nb2  1  0.0  0.0  0.58  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.11  1.0

data_Nb2CoOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   2.85
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   100.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2CoOs
_chemical_formula_sum   'Nb4 Co2 Os2'
_cell_volume   123.24
_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  0.36  1.0
  Nb  Nb1  2  -0.0  0.0  0.42  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0
  Os  Os3  2  0.0  0.0  0.89  1.0

Nb Nb Co Os
Nb Nb Co Os 0 1 o o o 2 3 o o o 