data_[Zr8C2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3421]
_cell_length_b [3.6350]
_cell_length_c [7.4867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4CSe5]
_chemical_formula_sum '[Zr8 C2 Se10]'
_cell_volume [435.0520]
_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  0.0010  0.0000  0.7805  1.0
  Zr  Zr1  4  0.1467  0.5000  0.0707  1.0
  Se  Se2  4  0.1648  0.0000  0.3359  1.0
  Se  Se3  4  0.1705  0.0000  0.8172  1.0
  C  C4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  2  0.0000  0.5000  0.5000  1.0
]