data_[Ho1Zr2Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3251]
_cell_length_b [3.3251]
_cell_length_c [23.8695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ho(ZrSc3)2]
_chemical_formula_sum '[Ho1 Zr2 Sc6]'
_cell_volume [228.5482]
_cell_formula_units_Z [1]
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
[
  Ho  Ho0  1  0.0000  0.0000  0.0000  1.0
  Zr  Zr1  2  0.3333  0.6667  0.6682  1.0
  Sc  Sc2  2  0.0000  0.0000  0.2247  1.0
  Sc  Sc3  2  0.0000  0.0000  0.4362  1.0
  Sc  Sc4  2  0.3333  0.6667  0.1160  1.0
]