data_[Zr4Tl1In1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.6928]
_cell_length_b [3.6928]
_cell_length_c [15.3526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Zr4TlInAs2]
_chemical_formula_sum '[Zr4 Tl1 In1 As2]'
_cell_volume [181.3147]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  2  0.0000  0.0000  0.3505  1
  Zr  Zr1  2  0.6667  0.3333  0.1476  1
  Tl  Tl2  1  0.6667  0.3333  0.5000  1
  In  In3  1  0.0000  0.0000  0.0000  1
  As  As4  2  0.3333  0.6667  0.2493  1
]