# 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:  Ca4FH16KO28Si8 apophyllite S52

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4BC16DE28F8_tP116_128_h_a_2i_b_g3i_i-001

# Last updated on 2024/08/01

data_Ca8F2H32K2O56Si16
_pd_phase_name Ca8F2H32K2O56Si16
_cell_length_a  8.9650000000
_cell_length_b  8.9650000000
_cell_length_c  15.7670000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/mnc'
_symmetry_Int_Tables_Number  128
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  -x+1/2,y+1/2,-z+1/2
  6  x+1/2,-y+1/2,-z+1/2
  7  y+1/2,x+1/2,-z+1/2
  8  -y+1/2,-x+1/2,-z+1/2
  9  -x,-y,-z
  10  x,y,-z
  11  y,-x,-z
  12  -y,x,-z
  13  x+1/2,-y+1/2,z+1/2
  14  -x+1/2,y+1/2,z+1/2
  15  -y+1/2,-x+1/2,z+1/2
  16  y+1/2,x+1/2,z+1/2
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
F2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 F 2 a
K5 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 K 2 b
O6 1.0000000000 0.1369000000 0.6369000000 0.2500000000  Biso 1.0 O 8 g
Ca1 1.0000000000 0.1094000000 0.2466000000 0.0000000000  Biso 1.0 Ca 8 h
H3 1.0000000000 0.4515000000 0.1770000000 0.0775000000  Biso 1.0 H 16 i
H4 1.0000000000 0.2362000000 0.4706000000 0.1198000000  Biso 1.0 H 16 i
O7 1.0000000000 0.0846000000 0.1891000000 0.2178000000  Biso 1.0 O 16 i
O8 1.0000000000 0.2636000000 0.1026000000 0.0923000000  Biso 1.0 O 16 i
O9 1.0000000000 0.2131000000 0.4491000000 0.0898000000  Biso 1.0 O 16 i
Si10 1.0000000000 0.2256000000 0.0865000000 0.1900000000  Biso 1.0 Si 16 i
