# 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: K2Mg2O12S3 (Langbeinite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2C12D3_cP76_198_2a_2a_4b_b-001

# Last updated on 2024/07/15

data_A2B2C12D3_cP76_198_2a_2a_4b_b-001
_pd_phase_name A2B2C12D3_cP76_198_2a_2a_4b_b-001
_cell_length_a  9.9190000000
_cell_length_b  9.9190000000
_cell_length_c  9.9190000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}3'
_symmetry_Int_Tables_Number  198
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,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  z,x,y
  6  z+1/2,-x+1/2,-y
  7  -z+1/2,-x,y+1/2
  8  -z,x+1/2,-y+1/2
  9  y,z,x
  10  -y,z+1/2,-x+1/2
  11  y+1/2,-z+1/2,-x
  12  -y+1/2,-z,x+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
K1 1.0000000000 0.0667300000 0.0667300000 0.0667300000  Biso 1.0 K 4 a
K2 1.0000000000 0.2982200000 0.2982200000 0.2982200000  Biso 1.0 K 4 a
Mg3 1.0000000000 0.5850800000 0.5850800000 0.5850800000  Biso 1.0 Mg 4 a
Mg4 1.0000000000 0.8490200000 0.8490200000 0.8490200000  Biso 1.0 Mg 4 a
O5 1.0000000000 0.6519300000 0.5033300000 0.4075100000  Biso 1.0 O 12 b
O6 1.0000000000 0.7501100000 0.4849900000 0.1909600000  Biso 1.0 O 12 b
O7 1.0000000000 0.5795700000 0.3255900000 0.2588800000  Biso 1.0 O 12 b
O8 1.0000000000 0.5235400000 0.5542000000 0.2078200000  Biso 1.0 O 12 b
S9 1.0000000000 0.6255700000 0.4659600000 0.2678400000  Biso 1.0 S 12 b
