# 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
# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC4D_hP56_186_bc_ac_b3cd_bc-001

# Last updated on 2024/07/05

data_ABC4D_hP56_186_bc_ac_b3cd_bc-001
_pd_phase_name ABC4D_hP56_186_bc_ac_b3cd_bc-001
_cell_length_a  11.0189000000
_cell_length_b  11.0189000000
_cell_length_c  7.0164000000
_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 0.0000000000 0.0000000000 0.2830000000  Biso 1.0 Ca 2 a
Ba2 1.0000000000 0.3333333333 0.6666666667 0.1172000000  Biso 1.0 Ba 2 b
O3 1.0000000000 0.3333333333 0.6666666667 0.7860000000  Biso 1.0 O 2 b
Si4 1.0000000000 0.3333333333 0.6666666667 0.5610000000  Biso 1.0 Si 2 b
Ba5 1.0000000000 0.8320000000 0.1680000000 0.9714000000  Biso 1.0 Ba 6 c
Ca6 1.0000000000 0.4826000000 0.5174000000 0.7880000000  Biso 1.0 Ca 6 c
O7 1.0000000000 0.5930000000 0.4070000000 0.9490000000  Biso 1.0 O 6 c
O8 1.0000000000 0.9150000000 0.0850000000 0.5520000000  Biso 1.0 O 6 c
O9 1.0000000000 0.8040000000 0.1960000000 0.2940000000  Biso 1.0 O 6 c
Si10 1.0000000000 0.8322000000 0.1678000000 0.5132000000  Biso 1.0 Si 6 c
O11 1.0000000000 0.0920000000 0.6750000000 0.0940000000  Biso 1.0 O 12 d
