data_[Ba3Sc3Zn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5728]
_cell_length_b [4.5728]
_cell_length_c [18.8439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaScZn2]
_chemical_formula_sum '[Ba3 Sc3 Zn6]'
_cell_volume [341.2438]
_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  0.4896  1
  Sc  Sc1  3  0.0000  0.0000  0.3035  1
  Zn  Zn2  3  0.0000  0.0000  0.0182  1
  Zn  Zn3  3  0.0000  0.0000  0.6872  1
]