# 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:  Ca2MgSi2O7 (akermanite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2BC7D2_tP24_113_e_a_cef_e-001 

# Last updated on 2024/11/13

data_Ca2MgSi2O7
_pd_phase_name Ca2MgSi2O7
_cell_length_a  7.8338000000
_cell_length_b  7.8338000000
_cell_length_c  5.0082000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-42_{1}m'
_symmetry_Int_Tables_Number  113
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-z
  5  -x+1/2,y+1/2,-z
  6  x+1/2,-y+1/2,-z
  7  -y+1/2,-x+1/2,z
  8  y+1/2,x+1/2,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
Mg1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg 2 a
O2  1.0000000000 0.0000000000 0.5000000000 0.8201000000  Biso 1.0 O  2 c
Ca3 1.0000000000 0.8324000000 0.3324000000 0.4935000000  Biso 1.0 Ca 4 e
O5  1.0000000000 0.6407000000 0.1407000000 0.7471000000  Biso 1.0 O  4 e
Si4 1.0000000000 0.6396000000 0.1396000000 0.0642000000  Biso 1.0 Si 4 e
O6  1.0000000000 0.0798000000 0.1862000000 0.7856000000  Biso 1.0 O  8 f
