# generated using pymatgen
data_NaCa21(Ga4Hg3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.41742760
_cell_length_b   11.41742801
_cell_length_c   11.41742832
_cell_angle_alpha   60.00000195
_cell_angle_beta   60.00000075
_cell_angle_gamma   60.00000498
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa21(Ga4Hg3)2
_chemical_formula_sum   'Na1 Ca21 Ga8 Hg6'
_cell_volume   1052.42188182
_cell_formula_units_Z   1
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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca2  1  0.13109818  0.13109818  0.13109818  1.0
  Ca  Ca3  1  0.39329353  0.86890182  0.86890182  1.0
  Ca  Ca4  1  0.86890182  0.39329353  0.86890182  1.0
  Ca  Ca5  1  0.86890182  0.86890182  0.39329353  1.0
  Ca  Ca6  1  0.13109818  0.60670647  0.13109818  1.0
  Ca  Ca7  1  0.13109818  0.13109818  0.60670647  1.0
  Ca  Ca8  1  0.60670647  0.13109818  0.13109818  1.0
  Ca  Ca9  1  0.86890182  0.86890182  0.86890182  1.0
  Ca  Ca10  1  0.50000000  0.83320886  0.50000000  1.0
  Ca  Ca11  1  0.83320886  0.50000000  0.50000000  1.0
  Ca  Ca12  1  0.50000000  0.83320886  0.16679114  1.0
  Ca  Ca13  1  0.16679114  0.50000000  0.83320886  1.0
  Ca  Ca14  1  0.83320886  0.50000000  0.16679114  1.0
  Ca  Ca15  1  0.50000000  0.50000000  0.83320886  1.0
  Ca  Ca16  1  0.16679114  0.83320886  0.50000000  1.0
  Ca  Ca17  1  0.50000000  0.16679114  0.83320886  1.0
  Ca  Ca18  1  0.50000000  0.50000000  0.16679114  1.0
  Ca  Ca19  1  0.83320886  0.16679114  0.50000000  1.0
  Ca  Ca20  1  0.16679114  0.50000000  0.50000000  1.0
  Ca  Ca21  1  0.50000000  0.16679114  0.50000000  1.0
  Ga  Ga22  1  0.30860386  0.30860286  0.30860286  1.0
  Ga  Ga23  1  0.92580957  0.69139714  0.69139714  1.0
  Ga  Ga24  1  0.69139714  0.92580957  0.69139714  1.0
  Ga  Ga25  1  0.69139714  0.69139714  0.92580957  1.0
  Ga  Ga26  1  0.30860286  0.07419043  0.30860286  1.0
  Ga  Ga27  1  0.30860286  0.30860286  0.07419043  1.0
  Ga  Ga28  1  0.07419043  0.30860286  0.30860286  1.0
  Ga  Ga29  1  0.69139714  0.69139714  0.69139614  1.0
  Hg  Hg30  1  0.21436856  0.78563144  0.21436856  1.0
  Hg  Hg31  1  0.21436856  0.78563144  0.78563144  1.0
  Hg  Hg32  1  0.78563144  0.21436856  0.21436856  1.0
  Hg  Hg33  1  0.78563144  0.78563144  0.21436856  1.0
  Hg  Hg34  1  0.21436856  0.21436856  0.78563144  1.0
  Hg  Hg35  1  0.78563144  0.21436856  0.78563144  1.0