# 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:  MgZn5 D22

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB5_mC48_12_2i_ac5i2j-001

# Last updated on 2024/08/01

data_Mg8Zn40
_pd_phase_name Mg8Zn40
_cell_length_a  9.9200000000
_cell_length_b  16.4800000000
_cell_length_c  9.9200000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  120.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  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
Zn3 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Zn 2 a
Zn4 1.0000000000 0.0000000000 -0.0000000000 0.5000000000  Biso 1.0 Zn 2 c
Mg1 1.0000000000 0.6666700000 0.0000000000 0.1979200000  Biso 1.0 Mg 4 i
Mg2 1.0000000000 0.6666700000 0.0000000000 0.3854200000  Biso 1.0 Mg 4 i
Zn5 1.0000000000 0.6666700000 0.0000000000 0.6666700000  Biso 1.0 Zn 4 i
Zn6 1.0000000000 -0.0000000000 0.0000000000 0.2500000000  Biso 1.0 Zn 4 i
Zn7 1.0000000000 0.3333300000 0.0000000000 0.0833300000  Biso 1.0 Zn 4 i
Zn8 1.0000000000 0.1666700000 0.0000000000 0.7916700000  Biso 1.0 Zn 4 i
Zn9 1.0000000000 0.1666700000 0.0000000000 0.2916700000  Biso 1.0 Zn 4 i
Zn10 1.0000000000 0.4166700000 0.2500000000 0.0416700000  Biso 1.0 Zn 8 j
Zn11 1.0000000000 0.4166700000 0.7500000000 0.5416700000  Biso 1.0 Zn 8 j
