# 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:  KEr2F7

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B7C_oP80_62_2cd_6c4d_2c-001 

# Last updated on 2026/05/10

data_KEr2F7
_pd_phase_name KEr2F7
_cell_length_a  11.8200000000
_cell_length_b  7.8160000000
_cell_length_c  13.3330000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,y+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
Er1  1.0000000000 0.9942000000 0.2500000000 0.2580000000  Biso 1.0 Er 4 c
Er2  1.0000000000 0.7904000000 0.2500000000 0.0622000000  Biso 1.0 Er 4 c
F3   1.0000000000 0.1616000000 0.2500000000 0.5796000000  Biso 1.0 F  4 c
F4   1.0000000000 0.2431000000 0.2500000000 0.7612000000  Biso 1.0 F  4 c
F5   1.0000000000 0.3647000000 0.2500000000 0.5956000000  Biso 1.0 F  4 c
F6   1.0000000000 0.6876000000 0.2500000000 0.3374000000  Biso 1.0 F  4 c
F7   1.0000000000 0.6236000000 0.2500000000 0.1245000000  Biso 1.0 F  4 c
F8   1.0000000000 0.9755000000 0.2500000000 0.0886000000  Biso 1.0 F  4 c
K9   1.0000000000 0.0839000000 0.2500000000 0.9050000000  Biso 1.0 K  4 c
K10  1.0000000000 0.4343000000 0.2500000000 0.9313000000  Biso 1.0 K  4 c
Er11 1.0000000000 0.2563000000 0.0238000000 0.6635000000  Biso 1.0 Er 8 d
F12  1.0000000000 0.1692000000 0.9138000000 0.8008000000  Biso 1.0 F  8 d
F13  1.0000000000 0.2814000000 0.5150000000 0.4978000000  Biso 1.0 F  8 d
F14  1.0000000000 0.4270000000 0.0034000000 0.7330000000  Biso 1.0 F  8 d
F15  1.0000000000 0.0869000000 0.9230000000 0.6223000000  Biso 1.0 F  8 d
