data_[Cu32Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3766]
_cell_length_b [6.6940]
_cell_length_c [27.5061]
_cell_angle_alpha [89.8692]
_cell_angle_beta [89.5844]
_cell_angle_gamma [89.7848]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu16Te]
_chemical_formula_sum '[Cu32 Te2]'
_cell_volume [805.8178]
_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
[
  Cu  Cu0  2  0.0779  0.6085  0.3325  1
  Cu  Cu1  2  0.0812  0.1799  0.5936  1
  Cu  Cu2  2  0.0827  0.3215  0.5067  1
  Cu  Cu3  2  0.0854  0.4662  0.4206  1
  Cu  Cu4  2  0.0915  0.0413  0.6806  1
  Cu  Cu5  2  0.2417  0.6803  0.6975  1
  Cu  Cu6  2  0.2479  0.2516  0.3486  1
  Cu  Cu7  2  0.2488  0.9649  0.5216  1
  Cu  Cu8  2  0.2489  0.8208  0.6081  1
  Cu  Cu9  2  0.2516  0.1070  0.4348  1
  Cu  Cu10  2  0.4088  0.0341  0.2789  1
  Cu  Cu11  2  0.4147  0.8914  0.3628  1
  Cu  Cu12  2  0.4148  0.4654  0.6226  1
  Cu  Cu13  2  0.4164  0.6072  0.5359  1
  Cu  Cu14  2  0.4195  0.7512  0.4497  1
  Cu  Cu15  2  0.4287  0.3172  0.7096  1
  Te  Te16  2  0.2571  0.3933  0.2490  1
]