# 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:  Bi2Ca2Cu3O10Sr2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2C3D10E2_oC76_37_d_d_cd_5d_d-001

# Last updated on 2025/08/14

data_Bi2Ca2Cu3O10S4
_pd_phase_name Bi2Ca2Cu3O10S2
_cell_length_a  37.0820000000
_cell_length_b  5.4090000000
_cell_length_c  5.4110000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Ccc2'
_symmetry_Int_Tables_Number  37
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x,-y,z+1/2
  4  -x,y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z
  7  x+1/2,-y+1/2,z+1/2
  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
Cu3  1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 Cu 4 c
Bi1  1.0000000000 0.9578000000 0.7267000000 0.0050000000  Biso 1.0 Bi 8 d
Ca2  1.0000000000 0.7941000000 0.7500000000 0.5000000000  Biso 1.0 Ca 8 d
Cu4  1.0000000000 0.8392000000 0.7570000000 0.9860000000  Biso 1.0 Cu 8 d
O5   1.0000000000 0.9565000000 0.6720000000 0.5440000000  Biso 1.0 O  8 d
O6   1.0000000000 0.8985000000 0.7500000000 0.0000000000  Biso 1.0 O  8 d
O7   1.0000000000 0.8391000000 0.5000000000 0.7500000000  Biso 1.0 O  8 d
O8   1.0000000000 0.8307000000 0.0000000000 0.7500000000  Biso 1.0 O  8 d
O9   1.0000000000 0.7500000000 0.0000000000 0.7500000000  Biso 1.0 O  8 d
Sr10 1.0000000000 0.8846000000 0.7600000000 0.4840000000  Biso 1.0 Sr 8 d
