data_[Ca2Ho6Mg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ho  1.2300  1.7500  1.0410
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2675]
_cell_length_b [5.3249]
_cell_length_c [11.3375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(HoMg2)3]
_chemical_formula_sum '[Ca2 Ho6 Mg12]'
_cell_volume [537.7520]
_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
[
  Ca  Ca0  2  0.0518  0.2500  0.3944  1
  Ho  Ho1  2  0.2536  0.2500  0.9961  1
  Ho  Ho2  2  0.3569  0.7500  0.8022  1
  Ho  Ho3  2  0.4591  0.2500  0.6049  1
  Mg  Mg4  2  0.0502  0.7500  0.9073  1
  Mg  Mg5  2  0.1465  0.7500  0.1962  1
  Mg  Mg6  2  0.1538  0.2500  0.7022  1
  Mg  Mg7  2  0.2527  0.7500  0.4987  1
  Mg  Mg8  2  0.3436  0.2500  0.2930  1
  Mg  Mg9  2  0.4401  0.7500  0.1010  1
]