data_[Ca2Tm10Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9803]
_cell_length_b [11.0310]
_cell_length_c [6.4274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTm5Tl6]
_chemical_formula_sum '[Ca2 Tm10 Tl12]'
_cell_volume [692.6017]
_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  0.0000  0.0000  1.0
  Tm  Tm1  4  0.0000  0.1694  0.5000  1.0
  Tm  Tm2  4  0.0000  0.3371  0.0000  1.0
  Tm  Tm3  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl4  8  0.2495  0.1708  0.2480  1.0
  Tl  Tl5  4  0.2483  0.0000  0.7369  1.0
]