# 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:  BrCuSe3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_oP20_30_2a_c_3c-001

# Last updated on 2024/08/01

data_BrCuSe3
_pd_phase_name BrrCuSe3
_cell_length_a  4.4809827580
_cell_length_b  7.6719704796
_cell_length_c  14.3289448648
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnc2'
_symmetry_Int_Tables_Number  30
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x,-y+1/2,z+1/2
  4  -x,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
Br1 1.0000000000 0.0000000000 0.0000000000 0.8543000000  Biso 1.0 Br 2 a
Br2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Br 2 a
Cu3 1.0000000000 0.3011000000 0.7210000000 0.4096000000  Biso 1.0 Cu 4 c
Se4 1.0000000000 0.3607000000 0.7305000000 0.1733000000  Biso 1.0 Se 4 c
Se5 1.0000000000 0.5847000000 0.8629000000 0.0496000000  Biso 1.0 Se 4 c
Se6 1.0000000000 0.6302000000 0.8523000000 0.2991000000  Biso 1.0 Se 4 c
