# 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:  CuBiSeCl2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ AB2CD_oP20_62_c_2c_c_c-001 

# Last updated on 2024/12/10

data_CuBiSeCl2
_pd_phase_name CuBiSeCl2
_cell_length_a  8.7841500000
_cell_length_b  3.9980300000
_cell_length_c  13.1399800000
_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
Bi1 1.0000000000 0.2714500000 0.2500000000 0.9478400000  Biso 1.0 Bi 4 c
Cl2 1.0000000000 0.4340300000 0.2500000000 0.5954600000  Biso 1.0 Cl 4 c
Cl3 1.0000000000 0.5593500000 0.2500000000 0.8983700000  Biso 1.0 Cl 4 c
Cu4 1.0000000000 0.5403500000 0.2500000000 0.3004300000  Biso 1.0 Cu 4 c
Se5 1.0000000000 0.7605900000 0.2500000000 0.1942500000  Biso 1.0 Se 4 c
