# 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:  BaBe2O7Si2 clinobarylite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C7D2_oP24_31_a_b_a3b_b-001

# Last updated on 2024/08/01

data_Ba2Be4O14Si4
_pd_phase_name Ba2Be4O14Si4
_cell_length_a  11.6491000000
_cell_length_b  4.9175000000
_cell_length_c  4.6746000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmn2_{1}'
_symmetry_Int_Tables_Number  31
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
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
Ba1 1.0000000000 0.0000000000 0.7968400000 0.0905000000  Biso 1.0 Ba 2 a
O3 1.0000000000 0.0000000000 0.2236000000 0.6793000000  Biso 1.0 O 2 a
Be2 1.0000000000 0.7510800000 0.1693000000 0.0849000000  Biso 1.0 Be 4 b
O4 1.0000000000 0.6389500000 0.3560000000 0.1367000000  Biso 1.0 O 4 b
O5 1.0000000000 0.7769000000 0.1340000000 0.7298000000  Biso 1.0 O 4 b
O6 1.0000000000 0.6327200000 0.7295000000 0.7284000000  Biso 1.0 O 4 b
Si7 1.0000000000 0.6282600000 0.6752800000 0.0692000000  Biso 1.0 Si 4 b
