data_NaScGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.11
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScGe2
_chemical_formula_sum   'Na1 Sc1 Ge2'
_cell_volume   85.67
_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  Na2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.32  1.0
  Ge  Ge0  1  0.57  0.06  0.63  1.0
  Ge  Ge1  1  0.57  0.06  0.0  1.0

data_NaScGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.11
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScGe2
_chemical_formula_sum   'Na1 Sc1 Ge2'
_cell_volume   85.67
_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  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.32  1.0
  Ge  Ge2  1  0.57  0.06  0.0  1.0
  Ge  Ge3  1  0.57  0.06  0.63  1.0

Na Sc Ge Ge
Na Sc Ge Ge 0 3 - o o 0 1 o o o 0 2 o o - 0 2 - o - 1 3 - o o 1 2 - o o 1 2 o o o 2 3 o o + 