# 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: BaMgSiO4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC4D_hP42_173_a2b_c_4c_c-001

# Last updated on 2024/07/04

data_ABC4D_hP42_173_a2b_c_4c_c-001
_pd_phase_name ABC4D_hP42_173_a2b_c_4c_c-001
_cell_length_a  9.1118000000
_cell_length_b  9.1118000000
_cell_length_c  8.7371000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}'
_symmetry_Int_Tables_Number  173
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
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 0.0000000000 0.2500000000  Biso 1.0 Ba 2 a
Ba2 1.0000000000 0.3333333333 0.6666666667 0.2360000000  Biso 1.0 Ba 2 b
Ba3 1.0000000000 0.3333333333 0.6666666667 0.7690000000  Biso 1.0 Ba 2 b
Mg4 1.0000000000 0.6738000000 0.6680000000 0.5390000000  Biso 1.0 Mg 6 c
O5 1.0000000000 0.7620000000 0.9025000000 0.5160000000  Biso 1.0 O 6 c
O6 1.0000000000 0.4681000000 0.8980000000 0.4980000000  Biso 1.0 O 6 c
O7 1.0000000000 0.7670000000 0.1918000000 0.4560000000  Biso 1.0 O 6 c
O8 1.0000000000 0.7090000000 0.6581000000 0.7510000000  Biso 1.0 O 6 c
Si9 1.0000000000 0.6530000000 0.9830000000 0.4350000000  Biso 1.0 Si 6 c
