data_[Ca16Zn2Ga4]
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 [C2/m]
_cell_length_a [18.7670]
_cell_length_b [5.2526]
_cell_length_c [7.4162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8ZnGa2]
_chemical_formula_sum '[Ca16 Zn2 Ga4]'
_cell_volume [690.1562]
_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
[
  Ca  Ca0  4  0.0307  0.0000  0.7877  1
  Ca  Ca1  4  0.0976  0.5000  0.4531  1
  Ca  Ca2  4  0.1688  0.5000  0.9600  1
  Ca  Ca3  4  0.2023  0.0000  0.3086  1
  Zn  Zn4  2  0.0000  0.5000  0.0000  1
  Ga  Ga5  4  0.1816  0.0000  0.7011  1
]