data_ScBe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   138.19
_cell_angle_beta   138.12
_cell_angle_gamma   60.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Si
_chemical_formula_sum   'Sc1 Be2 Si1'
_cell_volume   56.57
_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  0.0  0.8  0.26  1.0
  Be  Be0  1  0.0  0.8  0.61  1.0
  Be  Be1  1  0.0  0.0  0.5  1.0
  Si  Si3  1  0.0  0.0  0.7  1.0

data_ScBe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.61
_cell_length_c   5.05
_cell_angle_alpha   110.94
_cell_angle_beta   110.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Si
_chemical_formula_sum   'Sc1 Be2 Si1'
_cell_volume   56.57
_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  0.2  0.46  0.46  1.0
  Be  Be1  1  0.0  0.5  0.5  1.0
  Be  Be2  1  0.2  0.8  0.8  1.0
  Si  Si3  1  0.0  0.7  0.7  1.0

Sc Be Be Si