data_[Ni12Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [9.6775]
_cell_length_b [19.3633]
_cell_length_c [13.3359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [NiTe]
_chemical_formula_sum '[Ni12 Te12]'
_cell_volume [2498.9895]
_cell_formula_units_Z [12]
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  8  0.1371  0.0367  0.3580  1
  Ni  Ni1  4  0.2500  0.0000  0.0237  1
  Te  Te2  4  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.0000  0.1127  0.2500  1
  Te  Te4  4  0.2500  0.0000  0.2072  1
]