data_[Zr12In6B2]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7058]
_cell_length_b [6.2201]
_cell_length_c [6.9716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr6In3B]
_chemical_formula_sum '[Zr12 In6 B2]'
_cell_volume [452.7313]
_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  8  0.1151  0.2503  0.3636  1
  Zr  Zr1  4  0.1524  0.5000  0.8172  1
  In  In2  4  0.1687  0.0000  0.7457  1
  In  In3  2  0.0000  0.0000  0.0000  1
  B  B4  2  0.0000  0.5000  0.5000  1
]