# 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:  BaZnF4 (HP)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_mP24_7_2a_8a_2a-001 

# Last updated on 2025/09/05

data_BaZnF4
_pd_phase_name BaZnF4
_cell_length_a  3.9880000000
_cell_length_b  5.7894992400
_cell_length_c  14.0480889200
_cell_angle_alpha  90.0000000000
_cell_angle_beta  107.2000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pc'
_symmetry_Int_Tables_Number  7
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,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
Ba1  1.0000000000 0.1228000000 0.1301000000 0.6310000000  Biso 1.0 Ba 2 a
Ba2  1.0000000000 0.3432000000 0.3764000000 0.3682000000  Biso 1.0 Ba 2 a
F10  1.0000000000 0.4960000000 0.3640000000 0.5520000000  Biso 1.0 F  2 a
F3   1.0000000000 0.9110000000 0.1630000000 0.4480000000  Biso 1.0 F  2 a
F4   1.0000000000 0.5150000000 0.9110000000 0.5560000000  Biso 1.0 F  2 a
F5   1.0000000000 0.8800000000 0.6210000000 0.4440000000  Biso 1.0 F  2 a
F6   1.0000000000 0.6840000000 0.4030000000 0.7310000000  Biso 1.0 F  2 a
F7   1.0000000000 0.7210000000 0.1460000000 0.2690000000  Biso 1.0 F  2 a
F8   1.0000000000 0.2720000000 0.8760000000 0.3240000000  Biso 1.0 F  2 a
F9   1.0000000000 0.2060000000 0.5830000000 0.6760000000  Biso 1.0 F  2 a
Zn11 1.0000000000 0.6304000000 0.6490000000 0.6374000000  Biso 1.0 Zn 2 a
Zn12 1.0000000000 0.8536000000 0.8710000000 0.3626000000  Biso 1.0 Zn 2 a
