data_ScBe2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.14
_cell_angle_alpha   113.77
_cell_angle_beta   113.77
_cell_angle_gamma   57.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Sn
_chemical_formula_sum   'Sc1 Be2 Sn1'
_cell_volume   65.33
_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  0.0  1.0
  Be  Be0  1  0.76  0.0  0.62  1.0
  Be  Be1  1  0.11  0.0  0.95  1.0
  Sn  Sn3  1  0.43  0.0  0.28  1.0

data_ScBe2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.12
_cell_length_c   5.13
_cell_angle_alpha   66.48
_cell_angle_beta   67.34
_cell_angle_gamma   61.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Sn
_chemical_formula_sum   'Sc1 Be2 Sn1'
_cell_volume   65.33
_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  0.14  0.62  1.0
  Be  Be2  1  0.0  0.16  0.95  1.0
  Sn  Sn3  1  0.0  0.15  0.28  1.0

Sc Be Be Sn
Sc Be Be Sn 0 2 o o - 0 1 - o - 0 3 o o o 1 3 o o o 1 2 + o o 2 3 o o + 