data_[Ca3Mg3Sc6Zn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8023]
_cell_length_b [4.8023]
_cell_length_c [23.8742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaMg(ScZn2)2]
_chemical_formula_sum '[Ca3 Mg3 Sc6 Zn12]'
_cell_volume [476.8218]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1.0
  Mg  Mg1  3  -0.0000  -0.0000  0.5000  1.0
  Sc  Sc2  6  0.0000  0.0000  0.2458  1.0
  Zn  Zn3  6  0.0000  0.0000  0.1259  1.0
  Zn  Zn4  6  0.0000  0.0000  0.3802  1.0
]