data_[Mg1Nb1V1B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9573]
_cell_length_b [3.9573]
_cell_length_c [4.5313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgNbVB2]
_chemical_formula_sum '[Mg1 Nb1 V1 B2]'
_cell_volume [70.9593]
_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  0.0000  0.0000  0.5000  1
  Nb  Nb1  1  0.5000  0.5000  0.5000  1
  V  V2  1  0.0000  0.0000  0.0000  1
  B  B3  2  0.0000  0.5000  0.0000  1
]