data_ScBeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.98
_cell_angle_alpha   105.59
_cell_angle_beta   105.59
_cell_angle_gamma   50.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeGe2
_chemical_formula_sum   'Sc1 Be1 Ge2'
_cell_volume   66.39
_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  Sc3  1  0.09  0.0  0.38  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.37  0.0  0.86  1.0
  Ge  Ge2  1  0.81  0.0  0.9  1.0

data_ScBeGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.24
_cell_length_c   4.98
_cell_angle_alpha   105.59
_cell_angle_beta   90.0
_cell_angle_gamma   115.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeGe2
_chemical_formula_sum   'Sc1 Be1 Ge2'
_cell_volume   66.39
_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  0.0  0.91  0.62  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.19  0.1  1.0
  Ge  Ge3  1  0.0  0.63  0.14  1.0

Sc Be Ge Ge
Sc Be Ge Ge 0 1 o o o 1 3 - o - 1 2 o o - 2 3 o o o 