data_Sc2AgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AgGe
_chemical_formula_sum   'Sc2 Ag1 Ge1'
_cell_volume   78.23
_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
  Sc  Sc2  1  0.32  0.0  0.66  1.0
  Sc  Sc3  1  0.32  0.0  0.28  1.0
  Ag  Ag0  1  0.0  0.0  0.47  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0

data_Sc2AgGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AgGe
_chemical_formula_sum   'Sc2 Ag1 Ge1'
_cell_volume   78.23
_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
  Sc  Sc0  1  0.32  0.0  0.28  1.0
  Sc  Sc1  1  0.32  0.0  0.66  1.0
  Ag  Ag2  1  0.0  0.0  0.47  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Sc Sc Ag Ge
Sc Sc Ag Ge 0 2 o o o 0 3 o o + 1 2 o o o 1 3 o o o 