# 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:  BaCuO5Sm2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC5D2_oP36_62_c_c_c2d_2c-001

# Last updated on 2024/08/01

data_Ba4Cu4O20Sm8
_pd_phase_name Ba4Cu4O20Sm8
_cell_length_a  12.4053000000
_cell_length_b  5.7436000000
_cell_length_c  7.2834000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,y+1/2,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 0.5942000000 0.2500000000 0.5679000000  Biso 1.0 Ba 4 c
Cu2 1.0000000000 0.8408000000 0.2500000000 0.7868000000  Biso 1.0 Cu 4 c
O3 1.0000000000 0.4050000000 0.2500000000 0.4240000000  Biso 1.0 O 4 c
Sm6 1.0000000000 0.2110000000 0.2500000000 0.3854000000  Biso 1.0 Sm 4 c
Sm7 1.0000000000 0.4261000000 0.2500000000 0.1054000000  Biso 1.0 Sm 4 c
O4 1.0000000000 0.9370000000 0.4890000000 0.6680000000  Biso 1.0 O 8 d
O5 1.0000000000 0.7260000000 0.0060000000 0.8510000000  Biso 1.0 O 8 d
