data_[Mg2Cu2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6751]
_cell_length_b [3.0494]
_cell_length_c [5.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgCuB]
_chemical_formula_sum '[Mg2 Cu2 B2]'
_cell_volume [76.4810]
_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  2  0.4829  0.7500  0.7371  1
  Cu  Cu1  2  0.0046  0.7500  0.1744  1
  B  B2  2  0.0633  0.2500  0.4816  1
]