data_[Sr12Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [11.4766]
_cell_length_b [18.3826]
_cell_length_c [16.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [SrTe]
_chemical_formula_sum '[Sr12 Te12]'
_cell_volume [3524.8732]
_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
[
  Sr  Sr0  8  0.1395  0.4267  0.9972  1
  Sr  Sr1  4  0.0000  0.4603  0.7500  1
  Te  Te2  8  0.1107  0.4080  0.5813  1
  Te  Te3  4  0.2500  0.5000  0.3377  1
]