# generated using pymatgen
data_NaCa21(Ga4Sn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.44850268
_cell_length_b   11.44850308
_cell_length_c   11.44850221
_cell_angle_alpha   60.00000254
_cell_angle_beta   60.00000136
_cell_angle_gamma   60.00000209
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa21(Ga4Sn3)2
_chemical_formula_sum   'Na1 Ca21 Ga8 Sn6'
_cell_volume   1061.03837020
_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  0.86981457  0.86981457  0.39055429  1.0
  Ca  Ca2  1  0.60944571  0.13018543  0.13018543  1.0
  Ca  Ca3  1  0.86981457  0.39055429  0.86981457  1.0
  Ca  Ca4  1  0.13018543  0.13018543  0.13018543  1.0
  Ca  Ca5  1  0.39055429  0.86981457  0.86981457  1.0
  Ca  Ca6  1  0.86981457  0.86981457  0.86981457  1.0
  Ca  Ca7  1  0.16912160  0.83087840  0.50000000  1.0
  Ca  Ca8  1  0.83087840  0.50000000  0.50000000  1.0
  Ca  Ca9  1  0.13018543  0.13018543  0.60944571  1.0
  Ca  Ca10  1  0.83087840  0.16912160  0.50000000  1.0
  Ca  Ca11  1  0.16912160  0.50000000  0.50000000  1.0
  Ca  Ca12  1  0.13018543  0.60944571  0.13018543  1.0
  Ca  Ca13  1  0.50000000  0.50000000  0.16912160  1.0
  Ca  Ca14  1  0.50000000  0.16912160  0.83087840  1.0
  Ca  Ca15  1  0.50000000  0.83087840  0.16912160  1.0
  Ca  Ca16  1  0.50000000  0.50000000  0.83087840  1.0
  Ca  Ca17  1  0.50000000  0.16912160  0.50000000  1.0
  Ca  Ca18  1  0.16912160  0.50000000  0.83087840  1.0
  Ca  Ca19  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca20  1  0.50000000  0.83087840  0.50000000  1.0
  Ca  Ca21  1  0.83087840  0.50000000  0.16912160  1.0
  Ga  Ga22  1  0.69167189  0.92498433  0.69167189  1.0
  Ga  Ga23  1  0.69167189  0.69167189  0.92498433  1.0
  Ga  Ga24  1  0.69167189  0.69167189  0.69167189  1.0
  Ga  Ga25  1  0.30832811  0.07501567  0.30832811  1.0
  Ga  Ga26  1  0.92498433  0.69167189  0.69167189  1.0
  Ga  Ga27  1  0.30832811  0.30832811  0.07501567  1.0
  Ga  Ga28  1  0.07501567  0.30832811  0.30832811  1.0
  Ga  Ga29  1  0.30832811  0.30832811  0.30832811  1.0
  Sn  Sn30  1  0.78350497  0.21649503  0.78350497  1.0
  Sn  Sn31  1  0.78350497  0.21649503  0.21649503  1.0
  Sn  Sn32  1  0.21649503  0.78350497  0.21649503  1.0
  Sn  Sn33  1  0.21649503  0.78350497  0.78350497  1.0
  Sn  Sn34  1  0.78350497  0.78350497  0.21649503  1.0
  Sn  Sn35  1  0.21649503  0.21649503  0.78350497  1.0