# 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:  Fe12P7Zr2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A12B7C2_hP21_174_2j2k_ajk_cf-001

# Last updated on 2024/08/01

data_Fe12P7Zr2
_pd_phase_name Fe12P7Zr2
_cell_length_a  9.0002000000
_cell_length_b  9.0002000000
_cell_length_c  3.5920000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-6'
_symmetry_Int_Tables_Number  174
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  x,y,-z
  5  -y,x-y,-z
  6  -x+y,-x,-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
P5 1.0000000000 0.0000033333 0.9999966667 0.0000000000  Biso 1.0 P 1 a
Zr8 1.0000000000 0.3333333333 0.6666666667 0.0000000000  Biso 1.0 Zr 1 c
Zr9 1.0000000000 0.6666733333 0.3333266667 0.5000000000  Biso 1.0 Zr 1 f
Fe1 1.0000000000 0.4309033333 0.3718966667 0.0000000000  Biso 1.0 Fe 3 j
Fe2 1.0000000000 0.1189033333 0.2771966667 0.0000000000  Biso 1.0 Fe 3 j
P6 1.0000000000 0.4163033333 0.1203966667 0.0000000000  Biso 1.0 P 3 j
Fe3 1.0000000000 0.0495033333 0.4358966667 0.5000000000  Biso 1.0 Fe 3 k
Fe4 1.0000000000 0.2232033333 0.1239966667 0.5000000000  Biso 1.0 Fe 3 k
P7 1.0000000000 0.2889033333 0.4095966667 0.5000000000  Biso 1.0 P 3 k
