data_[Mn2Be4Nb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.1996]
_cell_length_b [6.1996]
_cell_length_c [3.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mn(BeNb)2]
_chemical_formula_sum '[Mn2 Be4 Nb4]'
_cell_volume [126.7590]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Be  Be1  4  0.1199  0.6199  0.0000  1.0
  Nb  Nb2  4  0.1789  0.3211  0.5000  1.0
]