data_[Sr3Ca3Ho12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Ho  1.2300  1.7500  1.0410
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.1532]
_cell_length_b [8.1532]
_cell_length_c [20.1483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SrCa(HoS2)4]
_chemical_formula_sum '[Sr3 Ca3 Ho12 S24]'
_cell_volume [1159.9082]
_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
[
  Sr  Sr0  3  0.0000  0.0000  0.6237  1.0
  Ca  Ca1  3  0.0000  0.0000  0.9985  1.0
  Ho  Ho2  9  0.0069  0.5035  0.5011  1.0
  Ho  Ho3  3  0.0000  0.0000  0.3771  1.0
  S  S4  9  0.0152  0.5076  0.7553  1.0
  S  S5  9  0.1843  0.3685  0.5748  1.0
  S  S6  3  0.0000  0.0000  0.2434  1.0
  S  S7  3  0.0000  0.0000  0.7637  1.0
]