data_ScBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2
_chemical_formula_sum   'Sc2 Be4'
_cell_volume   79.59
_cell_formula_units_Z   2
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  Sc4  1  0.84  0.4  0.99  1.0
  Sc  Sc5  1  0.84  0.6  1.0  1.0
  Be  Be0  1  0.84  0.19  0.99  1.0
  Be  Be1  1  0.84  0.44  0.99  1.0
  Be  Be2  1  0.84  0.81  1.0  1.0
  Be  Be3  1  0.84  0.56  1.0  1.0

data_ScBe2
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.67
_cell_length_b   3.99
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   108.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   ScBe2
_chemical_formula_sum   'Sc2 Be4'
_cell_volume   79.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  2  0.4  0.0  0.9  1.0
  Be  Be1  2  0.19  0.0  0.69  1.0
  Be  Be2  2  0.44  0.0  0.94  1.0

Sc Sc Be Be Be Be