# 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_53_e_g_hi-001

# Last updated on 2024/08/01

data_BrCuSe3
_pd_phase_name BrCuSe3
_cell_length_a  14.3630679002
_cell_length_b  4.4880212167
_cell_length_c  7.6960363823
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmna'
_symmetry_Int_Tables_Number  53
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+1/2,y,-z+1/2
  4  x,-y,-z
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x+1/2,-y,z+1/2
  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
Br1 1.0000000000 0.6826000000 0.0000000000 0.0000000000  Biso 1.0 Br 4 e
Cu2 1.0000000000 0.2500000000 0.2856000000 0.2500000000  Biso 1.0 Cu 4 g
Se3 1.0000000000 0.0000000000 0.3458000000 0.2708000000  Biso 1.0 Se 4 h
Se4 1.0000000000 0.6247000000 0.6057000000 0.3575000000  Biso 1.0 Se 8 i
