data_[Ca2Tm6Mg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2314]
_cell_length_b [5.3027]
_cell_length_c [11.2785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(TmMg2)3]
_chemical_formula_sum '[Ca2 Tm6 Mg12]'
_cell_volume [530.8455]
_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  0.3942  1
  Tm  Tm1  2  0.2550  0.2500  0.9960  1
  Tm  Tm2  2  0.3573  0.7500  0.8036  1
  Tm  Tm3  2  0.4576  0.2500  0.6039  1
  Mg  Mg4  2  0.0503  0.7500  0.9082  1
  Mg  Mg5  2  0.1470  0.7500  0.1971  1
  Mg  Mg6  2  0.1553  0.2500  0.7028  1
  Mg  Mg7  2  0.2539  0.7500  0.5000  1
  Mg  Mg8  2  0.3453  0.2500  0.2930  1
  Mg  Mg9  2  0.4410  0.7500  0.1018  1
]