data_MgSc2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   133.23
_cell_angle_beta   133.23
_cell_angle_gamma   68.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Be
_chemical_formula_sum   'Mg1 Sc2 Be1'
_cell_volume   78.64
_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  Mg1  1  0.11  0.0  0.2  1.0
  Sc  Sc2  1  0.0  0.0  0.41  1.0
  Sc  Sc3  1  0.0  0.11  0.2  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_MgSc2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.32
_cell_angle_alpha   113.38
_cell_angle_beta   113.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Be
_chemical_formula_sum   'Mg1 Sc2 Be1'
_cell_volume   78.64
_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  Mg0  1  0.8  0.0  0.91  1.0
  Sc  Sc1  1  0.59  0.0  0.59  1.0
  Sc  Sc2  1  0.91  0.11  0.91  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Mg Sc Sc Be
Mg Sc Sc Be 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 2 3 o o o 