data_[Zr6Ga8Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0030]
_cell_length_b [4.1461]
_cell_length_c [7.8807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3(Ga2Ni)2]
_chemical_formula_sum '[Zr6 Ga8 Ni4]'
_cell_volume [305.1122]
_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  0.1378  0.5000  0.6830  1
  Zr  Zr1  2  0.0000  0.0000  0.0000  1
  Ga  Ga2  4  0.0792  0.0000  0.3949  1
  Ga  Ga3  4  0.2122  0.5000  0.0692  1
  Ni  Ni4  4  0.1779  0.5000  0.3548  1
]