data_[Cu5Te12]
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 [P31m]
_cell_length_a [9.1775]
_cell_length_b [9.1775]
_cell_length_c [19.2794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cu5Te12]
_chemical_formula_sum '[Cu5 Te12]'
_cell_volume [1406.2820]
_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
[
  Cu  Cu0  3  0.0000  0.8079  0.5003  1
  Cu  Cu1  2  0.3333  0.6667  0.5080  1
  Te  Te2  6  0.1756  0.4003  0.5907  1
  Te  Te3  3  0.0000  0.5531  0.4314  1
  Te  Te4  2  0.3333  0.6667  0.3687  1
  Te  Te5  1  0.0000  0.0000  0.4075  1
]