
# 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:  YBa2Cu3O7 (1212C)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2B3C7D_oP13_47_k_cj_aijl_f-001 

# Last updated on 2024/10/17

data_YBa2Cu3O7
_pd_phase_name YBa2Cu3O7
_cell_length_a  11.6687000000
_cell_length_b  3.8187000000
_cell_length_c  3.8833000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmmm'
_symmetry_Int_Tables_Number  47
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,-y,-z
  6  x,y,-z
  7  x,-y,z
  8  -x,y,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
O1  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O  1 a
Cu2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 1 c
Y3  1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Y  1 f
O4  1.0000000000 0.3771000000 0.0000000000 0.0000000000  Biso 1.0 O  2 i
Cu5 1.0000000000 0.3554000000 0.0000000000 0.5000000000  Biso 1.0 Cu 2 j
O6  1.0000000000 0.1579000000 0.0000000000 0.5000000000  Biso 1.0 O  2 j
Ba7 0.8000000000 0.1844000000 0.5000000000 0.0000000000  Biso 1.0 Ba 2 k
O8  0.9200000000 0.3788000000 0.5000000000 0.5000000000  Biso 1.0 O  2 l
