data_[Zr24Ir4C16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3776]
_cell_length_b [11.2176]
_cell_length_c [17.7543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr6IrC4]
_chemical_formula_sum '[Zr24 Ir4 C16]'
_cell_volume [672.6823]
_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
[
  Zr  Zr0  8  0.0000  0.0437  0.1512  1
  Zr  Zr1  8  0.0000  0.2239  0.5784  1
  Zr  Zr2  4  0.0000  0.3424  0.2500  1
  Zr  Zr3  4  0.0000  0.5000  0.0000  1
  Ir  Ir4  4  0.0000  0.3388  0.7500  1
  C  C5  8  0.0000  0.1387  0.0391  1
  C  C6  8  0.0000  0.4090  0.1221  1
]