data_[Cs2Ca2Mg28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.9708]
_cell_length_b [6.5488]
_cell_length_c [11.7173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CsCaMg14]
_chemical_formula_sum '[Cs2 Ca2 Mg28]'
_cell_volume [841.8392]
_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
[
  Cs  Cs0  2  0.5000  0.0000  0.6677  1
  Ca  Ca1  2  0.5000  0.0000  0.1584  1
  Mg  Mg2  8  0.2285  0.2466  0.0797  1
  Mg  Mg3  4  0.0000  0.2457  0.4159  1
  Mg  Mg4  4  0.2343  0.0000  0.8407  1
  Mg  Mg5  4  0.2507  0.0000  0.3344  1
  Mg  Mg6  4  0.5000  0.2466  0.4149  1
  Mg  Mg7  2  0.0000  0.0000  0.1719  1
  Mg  Mg8  2  0.0000  0.0000  0.6713  1
]