# 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:  B2Be2O7Sr2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2C7D2_hP26_188_i_h_cl_ab-001

# Last updated on 2024/08/01

data_B4Be4O14Sr4
_pd_phase_name B4Be4O14Sr4
_cell_length_a  4.6830000000
_cell_length_b  4.6830000000
_cell_length_c  15.3110000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-6c2'
_symmetry_Int_Tables_Number  188
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  x,y,-z+1/2
  5  -y,x-y,-z+1/2
  6  -x+y,-x,-z+1/2
  7  -y,-x,z+1/2
  8  -x+y,y,z+1/2
  9  x,x-y,z+1/2
  10  -y,-x,-z
  11  -x+y,y,-z
  12  x,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
Sr5 1.0000000000 0.9999966667 0.0000033333 -0.0000000000  Biso 1.0 Sr 2 a
Sr6 1.0000000000 0.9999966667 0.0000033333 0.2500000000  Biso 1.0 Sr 2 b
O3 1.0000000000 0.3333266667 0.6666733333 -0.0000000000  Biso 1.0 O 2 c
Be2 1.0000000000 0.3333266667 0.6666733333 0.1066000000  Biso 1.0 Be 4 h
B1 1.0000000000 0.6666666667 0.3333333333 0.1279000000  Biso 1.0 B 4 i
O4 1.0000000000 0.6288966667 0.0221033333 0.1382000000  Biso 1.0 O 12 l
