data_MgScBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   8.66
_cell_angle_alpha   20.14
_cell_angle_beta   20.14
_cell_angle_gamma   20.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScBe2
_chemical_formula_sum   'Mg1 Sc1 Be2'
_cell_volume   67.42
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.73  1.0
  Be  Be0  1  0.0  0.0  0.09  1.0
  Be  Be1  1  0.0  0.0  0.36  1.0

data_MgScBe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   3.03
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgScBe2
_chemical_formula_sum   'Mg2 Sc2 Be4'
_cell_volume   134.84
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.27  1.0
  Be  Be2  2  0.0  0.0  0.64  1.0
  Be  Be3  2  0.0  0.0  0.91  1.0

Mg Sc Be Be