data_MgBe2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   34.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe2Nb
_chemical_formula_sum   'Mg1 Be2 Nb1'
_cell_volume   54.9
_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  0.74  1.0
  Be  Be0  1  0.0  0.0  0.77  1.0
  Be  Be1  1  0.9  0.0  0.04  1.0
  Nb  Nb3  1  0.9  0.0  0.73  1.0

data_MgBe2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.8
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   107.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe2Nb
_chemical_formula_sum   'Mg1 Be2 Nb1'
_cell_volume   54.9
_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  0.26  0.0  0.26  1.0
  Be  Be1  1  0.23  0.0  0.23  1.0
  Be  Be2  1  0.96  0.9  0.96  1.0
  Nb  Nb3  1  0.27  0.9  0.27  1.0

Mg Be Be Nb