data_[Ba1Ca1Mg14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.8236]
_cell_length_b [6.8236]
_cell_length_c [10.4872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaCaMg14]
_chemical_formula_sum '[Ba1 Ca1 Mg14]'
_cell_volume [422.8797]
_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  0.0000  0.5000  1
  Ca  Ca1  1  0.0000  0.0000  0.0000  1
  Mg  Mg2  6  0.1770  0.3539  0.2438  1
  Mg  Mg3  3  0.0056  0.5028  0.0000  1
  Mg  Mg4  3  0.0133  0.5066  0.5000  1
  Mg  Mg5  2  0.6667  0.3333  0.2523  1
]