data_[Mg4Zr4B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.3437]
_cell_length_b [6.3437]
_cell_length_c [5.2321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg2Zr2B]
_chemical_formula_sum '[Mg4 Zr4 B2]'
_cell_volume [210.5542]
_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
[
  Mg  Mg0  4  0.1599  0.6599  0.5000  1
  Zr  Zr1  4  0.1587  0.3413  0.0000  1
  B  B2  2  0.0000  0.0000  0.0000  1
]