data_[Ni4Sn4Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.3618]
_cell_length_b [6.3368]
_cell_length_c [6.3570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [NiSnTe]
_chemical_formula_sum '[Ni4 Sn4 Te4]'
_cell_volume [256.2730]
_cell_formula_units_Z [4]
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
[
  Ni  Ni0  4  0.0048  0.7559  0.9991  1.0
  Sn  Sn1  4  0.1402  0.3840  0.1362  1.0
  Te  Te2  4  0.1282  0.8769  0.3665  1.0
]