data_[Tl2Ni2As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8396]
_cell_length_b [3.6078]
_cell_length_c [7.1172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlNiAs2]
_chemical_formula_sum '[Tl2 Ni2 As4]'
_cell_volume [170.5832]
_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  0.0000  0.0000  0.5000  1.0
  Ni  Ni1  2  0.0000  0.5000  0.0000  1.0
  As  As2  4  0.2182  0.0000  0.1471  1.0
]