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844747908

木虫 (小有名气)

[求助] 求助Cs2AgInCl6 (ICDS 244519) PDF卡片已有1人参与

求助Cs2AgInCl6 (ICDS 244519) PDF卡片。
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rlafite

木虫 (正式写手)

【答案】应助回帖

感谢参与,应助指数 +1
# generated using pymatgen
data_Cs2InAgCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.68040000
_cell_length_b   10.68040000
_cell_length_c   10.68040000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2InAgCl6
_chemical_formula_sum   'Cs8 In4 Ag4 Cl24'
_cell_volume   1218.32331201
_cell_formula_units_Z   4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs+  1.0
  In3+  3.0
  Ag+  1.0
  Cl-  -1.0
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
  Cs+  Cs0  1  0.25000000  0.25000000  0.75000000  1
  Cs+  Cs1  1  0.25000000  0.75000000  0.75000000  1
  Cs+  Cs2  1  0.25000000  0.75000000  0.25000000  1
  Cs+  Cs3  1  0.25000000  0.25000000  0.25000000  1
  Cs+  Cs4  1  0.75000000  0.25000000  0.25000000  1
  Cs+  Cs5  1  0.75000000  0.75000000  0.25000000  1
  Cs+  Cs6  1  0.75000000  0.75000000  0.75000000  1
  Cs+  Cs7  1  0.75000000  0.25000000  0.75000000  1
  In3+  In8  1  0.00000000  0.00000000  0.00000000  1
  In3+  In9  1  0.00000000  0.50000000  0.50000000  1
  In3+  In10  1  0.50000000  0.00000000  0.50000000  1
  In3+  In11  1  0.50000000  0.50000000  0.00000000  1
  Ag+  Ag12  1  0.50000000  0.00000000  0.00000000  1
  Ag+  Ag13  1  0.50000000  0.50000000  0.50000000  1
  Ag+  Ag14  1  0.00000000  0.00000000  0.50000000  1
  Ag+  Ag15  1  0.00000000  0.50000000  0.00000000  1
  Cl-  Cl16  1  0.24063600  0.00000000  0.00000000  1
  Cl-  Cl17  1  0.50000000  0.00000000  0.74063600  1
  Cl-  Cl18  1  0.75936400  0.00000000  0.00000000  1
  Cl-  Cl19  1  0.50000000  0.74063600  0.00000000  1
  Cl-  Cl20  1  0.50000000  0.25936400  0.00000000  1
  Cl-  Cl21  1  0.00000000  0.00000000  0.75936400  1
  Cl-  Cl22  1  0.24063600  0.50000000  0.50000000  1
  Cl-  Cl23  1  0.50000000  0.50000000  0.24063600  1
  Cl-  Cl24  1  0.75936400  0.50000000  0.50000000  1
  Cl-  Cl25  1  0.50000000  0.24063600  0.50000000  1
  Cl-  Cl26  1  0.50000000  0.75936400  0.50000000  1
  Cl-  Cl27  1  0.00000000  0.50000000  0.25936400  1
  Cl-  Cl28  1  0.74063600  0.00000000  0.50000000  1
  Cl-  Cl29  1  0.00000000  0.00000000  0.24063600  1
  Cl-  Cl30  1  0.25936400  0.00000000  0.50000000  1
  Cl-  Cl31  1  0.00000000  0.74063600  0.50000000  1
  Cl-  Cl32  1  0.00000000  0.25936400  0.50000000  1
  Cl-  Cl33  1  0.50000000  0.00000000  0.25936400  1
  Cl-  Cl34  1  0.74063600  0.50000000  0.00000000  1
  Cl-  Cl35  1  0.00000000  0.50000000  0.74063600  1
  Cl-  Cl36  1  0.25936400  0.50000000  0.00000000  1
  Cl-  Cl37  1  0.00000000  0.24063600  0.00000000  1
  Cl-  Cl38  1  0.00000000  0.75936400  0.00000000  1
  Cl-  Cl39  1  0.50000000  0.50000000  0.75936400  1
2楼2024-04-10 00:34:48
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