data_Sc2BeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   138.22
_cell_angle_beta   138.22
_cell_angle_gamma   60.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BeBi
_chemical_formula_sum   'Sc2 Be1 Bi1'
_cell_volume   84.5
_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  0.0  0.99  1.0
  Sc  Sc3  1  0.0  0.06  0.49  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.06  0.0  0.49  1.0

data_Sc2BeBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.77
_cell_angle_alpha   110.89
_cell_angle_beta   110.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BeBi
_chemical_formula_sum   'Sc2 Be1 Bi1'
_cell_volume   84.5
_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  0.43  0.49  0.43  1.0
  Sc  Sc1  1  0.99  0.99  0.99  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.49  0.43  0.43  1.0

Sc Sc Be Bi
Sc Sc Be Bi 0 2 o o + 1 3 o o o 