# 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:  Al3Ca4Mg

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B4C_oP32_57_c2d_4d_a-001

# Last updated on 2024/08/01

data_Al12Ca16Mg4
_pd_phase_name Al12Ca16Mg4
_cell_length_a  6.1792000000
_cell_length_b  24.2113000000
_cell_length_c  5.8864000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbcm'
_symmetry_Int_Tables_Number  57
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,y+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
Mg8 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg 4 a
Al1 1.0000000000 0.1776000000 0.2500000000 0.0000000000  Biso 1.0 Al 4 c
Al2 1.0000000000 0.4274000000 0.3246000000 0.2500000000  Biso 1.0 Al 4 d
Al3 1.0000000000 0.7518000000 0.0762000000 0.2500000000  Biso 1.0 Al 4 d
Ca4 1.0000000000 0.2517000000 0.1209000000 0.2500000000  Biso 1.0 Ca 4 d
Ca5 1.0000000000 0.6973000000 0.2101000000 0.2500000000  Biso 1.0 Ca 4 d
Ca6 1.0000000000 0.0756000000 0.8601000000 0.2500000000  Biso 1.0 Ca 4 d
Ca7 1.0000000000 0.4999000000 0.9553000000 0.2500000000  Biso 1.0 Ca 4 d
