data_[Ca2Tl2As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1134]
_cell_length_b [3.9988]
_cell_length_c [13.6459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaTlAs2]
_chemical_formula_sum '[Ca2 Tl2 As4]'
_cell_volume [224.4525]
_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  0.5585  1.0
  Tl  Tl1  2  0.0000  0.0000  0.8012  1.0
  As  As2  2  0.5000  0.0000  0.1594  1.0
  As  As3  2  0.5000  0.0000  0.9809  1.0
]