# 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:  Ca5Pb3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B3_hP48_186_3cd_3c-001

# Last updated on 2024/08/01

data_Ca30Pb18
_pd_phase_name Ca30Pb18
_cell_length_a  16.2300000000
_cell_length_b  16.2300000000
_cell_length_c  7.0400000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}mc'
_symmetry_Int_Tables_Number  186
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+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  -y,-x,z
  8  -x+y,y,z
  9  x,x-y,z
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-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
Ca1 1.0000000000 0.4210000000 0.5790000000 0.2800000000  Biso 1.0 Ca 6 c
Ca2 1.0000000000 0.9130000000 0.0870000000 0.7800000000  Biso 1.0 Ca 6 c
Ca3 1.0000000000 0.2440000000 0.7560000000 0.7760000000  Biso 1.0 Ca 6 c
Pb5 1.0000000000 0.1300000000 0.8700000000 0.7400000000  Biso 1.0 Pb 6 c
Pb6 1.0000000000 0.2030000000 0.7970000000 0.2500000000  Biso 1.0 Pb 6 c
Pb7 1.0000000000 0.4630000000 0.5370000000 0.7480000000  Biso 1.0 Pb 6 c
Ca4 1.0000000000 0.3333300000 -0.0000000000 0.0000000000  Biso 1.0 Ca 12 d
