data_[Ca2Tl10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2019]
_cell_length_b [10.4266]
_cell_length_c [6.2330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTl5]
_chemical_formula_sum '[Ca2 Tl10]'
_cell_volume [368.1428]
_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  0.4749  0.7500  0.2285  1.0
  Tl  Tl1  4  0.0160  0.0809  0.7648  1.0
  Tl  Tl2  4  0.4823  0.5826  0.7346  1.0
  Tl  Tl3  2  0.0248  0.2500  0.2745  1.0
]