data_[Ca6Ho2Tl4]
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
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.3071]
_cell_length_b [9.8055]
_cell_length_c [7.1315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ca3HoTl2]
_chemical_formula_sum '[Ca6 Ho2 Tl4]'
_cell_volume [371.1147]
_cell_formula_units_Z [2]
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  2  0.0000  0.0524  0.4693  1
  Ca  Ca1  2  0.0000  0.3161  0.8292  1
  Ca  Ca2  2  0.5000  0.1814  0.1740  1
  Ho  Ho3  2  0.5000  0.4504  0.5286  1
  Tl  Tl4  2  0.0000  0.3662  0.2834  1
  Tl  Tl5  2  0.5000  0.1494  0.7154  1
]