data_[Ca3Er3Tl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7163]
_cell_length_b [3.7163]
_cell_length_c [29.9792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaErTl2]
_chemical_formula_sum '[Ca3 Er3 Tl6]'
_cell_volume [358.5650]
_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  0.3328  1
  Er  Er1  3  0.0000  0.0000  0.5006  1
  Tl  Tl2  3  0.0000  0.0000  0.7515  1
  Tl  Tl3  3  0.0000  0.0000  0.9151  1
]