data_ScBe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   38.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2B
_chemical_formula_sum   'Sc1 Be2 B1'
_cell_volume   47.47
_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  0.61  0.0  0.46  1.0
  Be  Be1  1  0.61  0.0  0.81  1.0
  Be  Be2  1  0.0  0.0  0.65  1.0
  B  B0  1  0.0  0.0  0.9  1.0

data_ScBe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.23
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   109.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2B
_chemical_formula_sum   'Sc1 Be2 B1'
_cell_volume   47.47
_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  0.54  0.61  0.54  1.0
  Be  Be1  1  0.19  0.61  0.19  1.0
  Be  Be2  1  0.35  0.0  0.35  1.0
  B  B3  1  0.1  0.0  0.1  1.0

Sc Be Be B