# 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:  C2Ca

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_mC12_12_2i_i-004

# Last updated on 2024/08/01

data_C8Ca4
_pd_phase_name C8Ca4
_cell_length_a  7.2286000000
_cell_length_b  3.8524000000
_cell_length_c  11.7662285417
_cell_angle_alpha  90.0000000000
_cell_angle_beta  143.2426022838
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-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
C1 1.0000000000 0.4960000000 0.0000000000 0.9350000000  Biso 1.0 C 4 i
C2 1.0000000000 0.6280000000 0.0000000000 0.5530000000  Biso 1.0 C 4 i
Ca3 1.0000000000 0.5428000000 -0.0000000000 0.7514000000  Biso 1.0 Ca 4 i
