# 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:  CuF6Zr

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB12C_aP14_2_b_6i_c-001

# Last updated on 2024/08/02

data_Cu1F12Zr1
_pd_phase_name Cu1F12Zr1
_cell_length_a  5.4777800000
_cell_length_b  5.5093200000
_cell_length_c  5.5700000000
_cell_angle_alpha  91.0011300000
_cell_angle_beta  118.6111700000
_cell_angle_gamma  119.5090600000
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -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
Cu1 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 1 b
Zr8 1.0000000000 -0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Zr 1 c
F2 1.0000000000 0.0400000000 0.2500000000 0.2300000000  Biso 1.0 F 2 i
F3 1.0000000000 0.0100000000 0.2200000000 0.2300000000  Biso 1.0 F 2 i
F4 1.0000000000 0.9500000000 0.7000000000 0.2800000000  Biso 1.0 F 2 i
F5 1.0000000000 0.9500000000 0.6800000000 0.2600000000  Biso 1.0 F 2 i
F6 1.0000000000 0.4400000000 0.7400000000 0.3000000000  Biso 1.0 F 2 i
F7 1.0000000000 0.4600000000 0.7900000000 0.2900000000  Biso 1.0 F 2 i
