data_NbGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGe2Se
_chemical_formula_sum   'Nb1 Ge2 Se1'
_cell_volume   71.38
_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  0.95  0.0  0.0  1.0
  Ge  Ge0  1  0.47  0.95  0.56  1.0
  Ge  Ge1  1  0.47  0.05  0.56  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_NbGe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   105.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGe2Se
_chemical_formula_sum   'Nb1 Ge2 Se1'
_cell_volume   71.38
_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  0.95  0.0  1.0
  Ge  Ge1  1  0.56  0.47  0.05  1.0
  Ge  Ge2  1  0.56  0.47  0.95  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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