data_[Zr12In4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8298]
_cell_length_b [4.7492]
_cell_length_c [8.3093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3InC]
_chemical_formula_sum '[Zr12 In4 C4]'
_cell_volume [389.7156]
_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  4  0.1086  0.0000  0.1946  1
  Zr  Zr1  4  0.1415  0.0000  0.6716  1
  Zr  Zr2  4  0.1432  0.5000  0.9364  1
  In  In3  4  0.1082  0.5000  0.4319  1
  C  C4  4  0.1210  0.0000  0.9284  1
]