data_[Zr8Te10C2]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3905]
_cell_length_b [3.7038]
_cell_length_c [8.0171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4Te5C]
_chemical_formula_sum '[Zr8 Te10 C2]'
_cell_volume [505.0435]
_cell_formula_units_Z [2]
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  4  0.0021  0.0000  0.8002  1
  Zr  Zr1  4  0.1366  0.5000  0.0659  1
  Te  Te2  4  0.1647  0.0000  0.3453  1
  Te  Te3  4  0.1723  0.0000  0.8141  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
  C  C5  2  0.0000  0.5000  0.0000  1
]