# 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:  CaMgO6Si2 diopside S41

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC6D2_mC40_15_e_e_3f_f-002

# Last updated on 2024/08/01

data_Ca4Mg4O24Si8
_pd_phase_name Ca4Mg4O24Si8
_cell_length_a  9.8040000000
_cell_length_b  9.0300000000
_cell_length_c  5.2770000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  106.0200000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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
Ca1 1.0000000000 -0.0000000000 0.9067000000 0.2500000000  Biso 1.0 Ca 4 e
Mg2 1.0000000000 -0.0000000000 0.3003000000 0.2500000000  Biso 1.0 Mg 4 e
O3 1.0000000000 0.1167000000 0.0872000000 0.1417000000  Biso 1.0 O 8 f
O4 1.0000000000 0.3617000000 0.2460000000 0.3166000000  Biso 1.0 O 8 f
O5 1.0000000000 0.3493000000 0.0155000000 0.9978000000  Biso 1.0 O 8 f
Si6 1.0000000000 0.2864000000 0.0923000000 0.2299000000  Biso 1.0 Si 8 f
