data_YScGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   139.0
_cell_angle_beta   139.0
_cell_angle_gamma   59.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScGe2
_chemical_formula_sum   'Y1 Sc1 Ge2'
_cell_volume   84.64
_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
  Y  Y3  1  0.04  0.0  0.53  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.07  1.0
  Ge  Ge1  1  0.0  0.04  0.53  1.0

data_YScGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.83
_cell_angle_alpha   110.5
_cell_angle_beta   110.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScGe2
_chemical_formula_sum   'Y1 Sc1 Ge2'
_cell_volume   84.64
_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
  Y  Y0  1  0.53  0.49  0.49  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.07  0.07  0.07  1.0
  Ge  Ge3  1  0.49  0.53  0.49  1.0

Y Sc Ge Ge