data_[Zr1Te3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6300]
_cell_length_b [4.0838]
_cell_length_c [5.9910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZrTe3]
_chemical_formula_sum '[Zr1 Te3]'
_cell_volume [130.5182]
_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
[
  Zr  Zr0  1  0.0000  0.5000  0.5000  1
  Te  Te1  2  0.1769  0.0000  0.8738  1
  Te  Te2  1  0.5000  0.5000  0.5000  1
]