data_[Ba3Ca9Mg24]
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 [R3m]
_cell_length_a [6.2468]
_cell_length_b [6.2468]
_cell_length_c [31.5106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaCa3Mg8]
_chemical_formula_sum '[Ba3 Ca9 Mg24]'
_cell_volume [1064.8719]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8754  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0017  1.0
  Ca  Ca2  3  0.0000  0.0000  0.3746  1.0
  Ca  Ca3  3  0.0000  0.0000  0.4981  1.0
  Mg  Mg4  9  0.0029  0.5014  0.9396  1.0
  Mg  Mg5  9  0.1682  0.3364  0.7688  1.0
  Mg  Mg6  3  0.0000  0.0000  0.1868  1.0
  Mg  Mg7  3  0.0000  0.0000  0.6879  1.0
]