# 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:  YCrB4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4BC_oP24_55_4g_h_h-001 

# Last updated on 2025/08/14

data_YCrB4
_pd_phase_name B4CrY
_cell_length_a  5.9720000000
_cell_length_b  11.4600000000
_cell_length_c  3.4610000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbam'
_symmetry_Int_Tables_Number  55
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z
  8  -x+1/2,y+1/2,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
B1  1.0000000000 0.2800000000 0.3150000000 0.0000000000  Biso 1.0 B  4 g
B2  1.0000000000 0.3400000000 0.4650000000 0.0000000000  Biso 1.0 B  4 g
B3  1.0000000000 0.3850000000 0.0500000000 0.0000000000  Biso 1.0 B  4 g
B4  1.0000000000 0.4850000000 0.1800000000 0.0000000000  Biso 1.0 B  4 g
Cr5 1.0000000000 0.1250000000 0.4190000000 0.5000000000  Biso 1.0 Cr 4 h
Y6  1.0000000000 0.1250000000 0.1500000000 0.5000000000  Biso 1.0 Y  4 h
