data_[Ba4Zr4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8151]
_cell_length_b [4.3216]
_cell_length_c [16.2167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaZrTe3]
_chemical_formula_sum '[Ba4 Zr4 Te12]'
_cell_volume [687.8701]
_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
[
  Ba  Ba0  4  0.0630  0.7500  0.3257  1
  Zr  Zr1  4  0.1615  0.2500  0.0573  1
  Te  Te2  4  0.0277  0.2500  0.8925  1
  Te  Te3  4  0.1630  0.2500  0.4937  1
  Te  Te4  4  0.2151  0.7500  0.7156  1
]