# 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:  BaF4Zn

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_oC24_36_a_4a_a-002

# Last updated on 2024/08/01

data_Ba4F16Zn4
_pd_phase_name Ba4F16Zn4
_cell_length_a  4.1974000000
_cell_length_b  14.5460100000
_cell_length_c  5.8390000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmc2_{1}'
_symmetry_Int_Tables_Number  36
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x,-y,z+1/2
  4  -x,y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z+1/2
  7  x+1/2,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,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
Ba1 1.0000000000 0.0000000000 0.8523500000 0.4626000000  Biso 1.0 Ba 4 a
F2 1.0000000000 -0.0000000000 0.3017000000 0.2003000000  Biso 1.0 F 4 a
F3 1.0000000000 -0.0000000000 0.3326000000 0.7295000000  Biso 1.0 F 4 a
F4 1.0000000000 -0.0000000000 0.4715000000 0.3241000000  Biso 1.0 F 4 a
F5 1.0000000000 0.0000000000 0.9227000000 0.0120000000  Biso 1.0 F 4 a
Zn6 1.0000000000 -0.0000000000 0.4131700000 0.0000000000  Biso 1.0 Zn 4 a
