data_[Ca12Zn8Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4578]
_cell_length_b [10.8820]
_cell_length_c [14.9247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Zn2Ga3]
_chemical_formula_sum '[Ca12 Zn8 Ga12]'
_cell_volume [723.9875]
_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
[
  Ca  Ca0  8  0.0000  0.0910  0.6085  1.0
  Ca  Ca1  4  0.0000  0.3739  0.7500  1.0
  Zn  Zn2  8  0.0000  0.2045  0.0968  1.0
  Ga  Ga3  8  0.0000  0.3867  0.5372  1.0
  Ga  Ga4  4  0.0000  0.3336  0.2500  1.0
]