-
Notifications
You must be signed in to change notification settings - Fork 0
/
Lead_apatite_undoped-Pb10P6O25.cif
67 lines (67 loc) · 2.71 KB
/
Lead_apatite_undoped-Pb10P6O25.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
# generated using pymatgen
data_P6(Pb2O5)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02394010
_cell_length_b 10.02394010
_cell_length_c 7.48150410
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P6(Pb2O5)5
_chemical_formula_sum 'P6 Pb10 O25'
_cell_volume 651.02321587
_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
Pb Pb0 1 0.99635389 0.77115612 0.24432949 1
Pb Pb1 1 0.00500621 0.26430909 0.74644314 1
Pb Pb2 1 0.22884388 0.22519776 0.24432949 1
Pb Pb3 1 0.73569091 0.74069713 0.74644314 1
Pb Pb4 1 0.77480225 0.00364613 0.24432949 1
Pb Pb5 1 0.25930289 0.99499380 0.74644314 1
Pb Pb6 1 0.66666669 0.33333334 0.00426341 1
Pb Pb7 1 0.33333331 0.66666663 0.00722290 1
Pb Pb8 1 0.33333331 0.66666663 0.48704016 1
Pb Pb9 1 0.66666669 0.33333334 0.49510101 1
P P10 1 0.62390149 0.59472991 0.24879794 1
P P11 1 0.36688726 0.39507084 0.74837561 1
P P12 1 0.40527009 0.02917155 0.24879794 1
P P13 1 0.60492916 0.97181645 0.74837561 1
P P14 1 0.97082848 0.37609854 0.24879794 1
P P15 1 0.02818358 0.63311277 0.74837561 1
O O16 1 0.50069065 0.64581127 0.24725048 1
O O17 1 0.46896340 0.31968900 0.74953923 1
O O18 1 0.35418873 0.85487938 0.24725048 1
O O19 1 0.68031100 0.14927440 0.74953923 1
O O20 1 0.14512059 0.49930932 0.24725048 1
O O21 1 0.85072557 0.53103657 0.74953923 1
O O22 1 0.72928996 0.65471341 0.07966613 1
O O23 1 0.26092173 0.35210734 0.91642063 1
O O24 1 0.34528659 0.07457652 0.07966613 1
O O25 1 0.64789266 0.90881442 0.91642063 1
O O26 1 0.92542350 0.27071007 0.07966613 1
O O27 1 0.09118561 0.73907830 0.91642063 1
O O28 1 0.25838313 0.34758656 0.58242636 1
O O29 1 0.73049089 0.65915531 0.41644389 1
O O30 1 0.65241344 0.91079660 0.58242636 1
O O31 1 0.34084469 0.07133554 0.41644389 1
O O32 1 0.08920343 0.74161690 0.58242636 1
O O33 1 0.92866449 0.26950914 0.41644389 1
O O34 1 0.54452869 0.41477349 0.25150849 1
O O35 1 0.47219219 0.57670537 0.74517336 1
O O36 1 0.58522648 0.12975519 0.25150849 1
O O37 1 0.42329460 0.89548676 0.74517336 1
O O38 1 0.87024478 0.45547131 0.25150849 1
O O39 1 0.10451321 0.52780781 0.74517336 1
O O40 1 0.00000000 0.00000000 0.23394665 1