data_[Ca3Ho12Er3S24]
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
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0588]
_cell_length_b [8.0588]
_cell_length_c [19.7276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaHo4ErS8]
_chemical_formula_sum '[Ca3 Ho12 Er3 S24]'
_cell_volume [1109.5331]
_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  0.3750  1.0
  Ho  Ho1  9  0.1695  0.3390  0.8327  1.0
  Ho  Ho2  3  0.0000  0.0000  0.6249  1.0
  Er  Er3  3  0.0000  0.0000  0.0022  1.0
  S  S4  9  0.0304  0.5152  0.7533  1.0
  S  S5  9  0.1778  0.3556  0.5810  1.0
  S  S6  3  0.0000  0.0000  0.2389  1.0
  S  S7  3  0.0000  0.0000  0.7579  1.0
]