# generated using pymatgen
data_Ca21MgGa9Hg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.38100974
_cell_length_b   11.35079078
_cell_length_c   11.38101073
_cell_angle_alpha   60.08779597
_cell_angle_beta   59.82440176
_cell_angle_gamma   60.08779839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca21MgGa9Hg5
_chemical_formula_sum   'Ca21 Mg1 Ga9 Hg5'
_cell_volume   1039.60085433
_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
  Ca  Ca0  1  0.99842367  0.00157633  0.99842367  1.0
  Ca  Ca1  1  0.13136063  0.13193187  0.13136063  1.0
  Ca  Ca2  1  0.39465314  0.86863937  0.86806813  1.0
  Ca  Ca3  1  0.86633883  0.39278460  0.86633883  1.0
  Ca  Ca4  1  0.86806813  0.86863937  0.39465314  1.0
  Ca  Ca5  1  0.13136063  0.60534686  0.13136063  1.0
  Ca  Ca6  1  0.12546227  0.13366117  0.60721540  1.0
  Ca  Ca7  1  0.60721540  0.13366117  0.12546227  1.0
  Ca  Ca8  1  0.86633883  0.87453773  0.86633883  1.0
  Ca  Ca9  1  0.49986825  0.82945939  0.49986825  1.0
  Ca  Ca10  1  0.82759343  0.49524055  0.50475945  1.0
  Ca  Ca11  1  0.50000876  0.82741863  0.17258137  1.0
  Ca  Ca12  1  0.17054061  0.50013175  0.82919589  1.0
  Ca  Ca13  1  0.82919589  0.50013175  0.17054061  1.0
  Ca  Ca14  1  0.50475945  0.49524055  0.82759343  1.0
  Ca  Ca15  1  0.17258137  0.82741863  0.50000876  1.0
  Ca  Ca16  1  0.50475945  0.17240657  0.82759343  1.0
  Ca  Ca17  1  0.50000876  0.49999124  0.17258137  1.0
  Ca  Ca18  1  0.82759343  0.17240657  0.50475945  1.0
  Ca  Ca19  1  0.17258137  0.49999124  0.50000876  1.0
  Ca  Ca20  1  0.49986825  0.17080411  0.49986825  1.0
  Mg  Mg21  1  0.49881118  0.50118882  0.49881118  1.0
  Ga  Ga22  1  0.78531358  0.21468642  0.78531358  1.0
  Ga  Ga23  1  0.30894313  0.30846843  0.30894213  1.0
  Ga  Ga24  1  0.92635270  0.69105787  0.69153157  1.0
  Ga  Ga25  1  0.69125021  0.92533723  0.69125021  1.0
  Ga  Ga26  1  0.69153157  0.69105787  0.92635270  1.0
  Ga  Ga27  1  0.30894213  0.07364730  0.30894213  1.0
  Ga  Ga28  1  0.30783864  0.30874979  0.07466277  1.0
  Ga  Ga29  1  0.07466277  0.30874979  0.30783864  1.0
  Ga  Ga30  1  0.69125021  0.69216136  0.69124921  1.0
  Hg  Hg31  1  0.21245975  0.78754025  0.21245975  1.0
  Hg  Hg32  1  0.21433714  0.78566286  0.78769416  1.0
  Hg  Hg33  1  0.78769416  0.21230584  0.21433714  1.0
  Hg  Hg34  1  0.78769416  0.78566286  0.21433714  1.0
  Hg  Hg35  1  0.21433714  0.21230584  0.78769416  1.0