data_[Zr2Ti4Ga16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9730]
_cell_length_b [11.9203]
_cell_length_c [5.1960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(TiGa4)2]
_chemical_formula_sum '[Zr2 Ti4 Ga16]'
_cell_volume [404.7941]
_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  2  0.0000  0.0000  0.5000  1
  Ti  Ti1  4  0.0000  0.2874  0.0000  1
  Ga  Ga2  8  0.2263  0.1082  0.1835  1
  Ga  Ga3  4  0.0000  0.2365  0.5000  1
  Ga  Ga4  4  0.0850  0.5000  0.2614  1
]