data_[Pr4Zr4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0053]
_cell_length_b [4.1363]
_cell_length_c [9.4064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrZrTe3]
_chemical_formula_sum '[Pr4 Zr4 Te12]'
_cell_volume [622.7213]
_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
[
  Pr  Pr0  4  0.1041  0.5000  0.5949  1.0
  Zr  Zr1  4  0.2001  0.0000  0.1301  1.0
  Te  Te2  4  0.0494  0.0000  0.3282  1.0
  Te  Te3  4  0.1239  0.5000  0.9528  1.0
  Te  Te4  4  0.2467  0.5000  0.3409  1.0
]