data_MgTiBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.35
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   92.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiBe2
_chemical_formula_sum   'Mg1 Ti1 Be2'
_cell_volume   55.28
_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
  Ti  Ti3  1  0.89  0.0  0.9  1.0
  Be  Be0  1  0.29  0.67  0.11  1.0
  Be  Be1  1  0.33  0.67  0.69  1.0

data_MgTiBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.35
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   92.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiBe2
_chemical_formula_sum   'Mg1 Ti1 Be2'
_cell_volume   55.28
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.89  0.0  0.9  1.0
  Be  Be2  1  0.29  0.67  0.11  1.0
  Be  Be3  1  0.33  0.67  0.69  1.0

Mg Ti Be Be
Mg Ti Be Be 0 1 - o - 0 2 o - o 0 3 o - - 1 3 + - o 1 3 o - o 2 3 o o - 