data_NbGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGe2Se
_chemical_formula_sum   'Nb1 Ge2 Se1'
_cell_volume   79.71
_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  0.15  0.0  0.81  1.0
  Ge  Ge0  1  0.15  0.0  0.11  1.0
  Ge  Ge1  1  0.0  0.0  0.51  1.0
  Se  Se3  1  0.0  0.0  0.34  1.0

data_NbGe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGe2Se
_chemical_formula_sum   'Nb1 Ge2 Se1'
_cell_volume   79.71
_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  0.15  0.0  0.81  1.0
  Ge  Ge1  1  0.0  0.0  0.51  1.0
  Ge  Ge2  1  0.15  0.0  0.11  1.0
  Se  Se3  1  0.0  0.0  0.34  1.0

Nb Ge Ge Se
Nb Ge Ge Se 0 2 o o o 0 1 o o + 1 3 o o o 2 3 o o o 