data_MnBe2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   132.57
_cell_angle_beta   132.57
_cell_angle_gamma   69.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe2Nb
_chemical_formula_sum   'Mn1 Be2 Nb1'
_cell_volume   47.04
_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
  Mn  Mn2  1  0.0  0.0  0.66  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.79  0.0  0.83  1.0
  Nb  Nb3  1  0.0  0.79  0.83  1.0

data_MnBe2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   4.45
_cell_angle_alpha   113.71
_cell_angle_beta   113.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe2Nb
_chemical_formula_sum   'Mn1 Be2 Nb1'
_cell_volume   47.04
_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
  Mn  Mn0  1  0.34  0.0  0.34  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.17  0.0  0.96  1.0
  Nb  Nb3  1  0.96  0.79  0.96  1.0

Mn Be Be Nb
Mn Be Be Nb 0 2 - o o 0 3 o - o 0 1 o o + 1 2 - o - 1 3 o - - 