data_[Tl2Cu2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.7725]
_cell_length_b [5.2015]
_cell_length_c [6.9753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCuAs]
_chemical_formula_sum '[Tl2 Cu2 As2]'
_cell_volume [132.3456]
_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
[
  Tl  Tl0  2  0.2111  0.2500  0.8884  1.0
  Cu  Cu1  2  0.5000  0.0000  0.5000  1.0
  As  As2  2  0.0666  0.7500  0.6371  1.0
]