data_ScBe2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   4.44
_cell_angle_alpha   108.26
_cell_angle_beta   108.26
_cell_angle_gamma   45.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Fe
_chemical_formula_sum   'Sc1 Be2 Fe1'
_cell_volume   50.13
_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  0.0  0.0  0.0  1.0
  Be  Be0  1  0.31  0.0  0.57  1.0
  Be  Be1  1  0.71  0.0  0.6  1.0
  Fe  Fe2  1  0.01  0.0  0.09  1.0

data_ScBe2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.09
_cell_length_c   4.44
_cell_angle_alpha   108.26
_cell_angle_beta   90.0
_cell_angle_gamma   112.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Fe
_chemical_formula_sum   'Sc1 Be2 Fe1'
_cell_volume   50.13
_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  0.0  0.0  1.0
  Be  Be1  1  0.0  0.29  0.4  1.0
  Be  Be2  1  0.0  0.69  0.43  1.0
  Fe  Fe3  1  0.0  0.99  0.91  1.0

Sc Be Be Fe