# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988

# Chemical Composition:  K0.12[Fe2][Mg0.85Fe0.15]2Al3(Al,Si)3(Si,Al)12O36

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BCDE18F6_hP60_177_fg_c_e_d_3n_n-001 

# Last updated on 2026/02/16

data_K0.12[Fe2][Mg0.85Fe0.15]2Al3(Al,Si)3(Si,Al)12O36
_pd_phase_name K0.12[Fe2][Mg0.85Fe0.15]2Al3(Al,Si)3(Si,Al)12O36
_cell_length_a  9.8579000000
_cell_length_b  9.8579000000
_cell_length_c  9.3102000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P622'
_symmetry_Int_Tables_Number  177
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z
  5  y,-x+y,z
  6  x-y,x,z
  7  y,x,-z
  8  x-y,-y,-z
  9  -x,-x+y,-z
  10  -y,-x,-z
  11  -x+y,y,-z
  12  x,x-y,-z
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Fe1 1.0000000000 0.3333333333 0.6666666667 0.0000000000  Biso 1.0 Fe  2 c
Mg2 1.0000000000 0.3333333333 0.6666666667 0.5000000000  Biso 1.0 Mg  2 d
K3  1.0000000000 0.0000000000 0.0000000000 0.2728000000  Biso 1.0 K   2 e
Al4 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Al  3 f
Al5 1.0000000000 0.5000000000 0.0000000000 0.5000000000  Biso 1.0 Al  3 g
O6  1.0000000000 0.6591000000 0.1339000000 0.1023000000  Biso 1.0 O  12 n
O7  1.0000000000 0.6435000000 0.1312000000 0.3934000000  Biso 1.0 O  12 n
O8  1.0000000000 0.3109000000 0.0799000000 0.2415000000  Biso 1.0 O  12 n
Si9 1.0000000000 0.3702000000 0.2658000000 0.2540000000  Biso 1.0 Si 12 n
