data_NaGeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   5.99
_cell_length_c   3.59
_cell_angle_alpha   73.44
_cell_angle_beta   71.82
_cell_angle_gamma   34.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGeSe
_chemical_formula_sum   'Na1 Ge1 Se1'
_cell_volume   70.32
_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
  Na  Na1  1  0.48  0.6  0.37  1.0
  Ge  Ge0  1  0.48  0.6  0.48  1.0
  Se  Se2  1  0.48  0.6  0.97  1.0

data_NaGeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.95
_cell_length_b   10.91
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   133.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaGeSe
_chemical_formula_sum   'Na2 Ge2 Se2'
_cell_volume   140.64
_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
  Na  Na0  2  0.1  0.5  0.16  1.0
  Ge  Ge1  2  0.1  0.5  0.05  1.0
  Se  Se2  2  0.1  0.5  0.55  1.0

Na Ge Se
Na Ge Se 0 1 o o o 0 2 o o - 