data_[Tc1Ni2Te1As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5760]
_cell_length_b [4.5760]
_cell_length_c [5.0038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TcNi2TeAs]
_chemical_formula_sum '[Tc1 Ni2 Te1 As1]'
_cell_volume [104.7796]
_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
[
  Tc  Tc0  1  0.0000  0.0000  0.0000  1
  Ni  Ni1  2  0.0000  0.5000  0.0000  1
  Te  Te2  1  0.0000  0.0000  0.5000  1
  As  As3  1  0.5000  0.5000  0.5000  1
]