data_[Ba1Mg2B2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0361]
_cell_length_b [5.2450]
_cell_length_c [6.9922]
_cell_angle_alpha [85.9458]
_cell_angle_beta [73.7040]
_cell_angle_gamma [62.1434]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaMg2(BO3)2]
_chemical_formula_sum '[Ba1 Mg2 B2 O6]'
_cell_volume [156.3350]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.5000  1.0
  Mg  Mg1  2  0.4226  0.8217  0.1432  1.0
  B  B2  2  0.2693  0.8090  0.7724  1.0
  O  O3  2  0.0213  0.0380  0.7248  1.0
  O  O4  2  0.3386  0.5255  0.7398  1.0
  O  O5  2  0.4790  0.8556  0.8464  1.0
]