data_[Ca4Tl2W2]
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
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8379]
_cell_length_b [3.1389]
_cell_length_c [5.6945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2TlW]
_chemical_formula_sum '[Ca4 Tl2 W2]'
_cell_volume [203.4479]
_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  0.2756  0.5000  0.3107  1
  Ca  Ca1  2  0.4718  0.5000  0.9346  1
  Tl  Tl2  2  0.0320  0.5000  0.4715  1
  W  W3  2  0.2205  0.0000  0.7832  1
]