# 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:  BaC2CaO6 barytocalcite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2CD6_mP20_11_e_2e_e_2e2f-001

# Last updated on 2024/08/01

data_Ba2C4Ca2O12
_pd_phase_name Ba2C4Ca2O12
_cell_length_a  5.2344000000
_cell_length_b  8.0920000000
_cell_length_c  6.5440000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  106.0500000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/m'
_symmetry_Int_Tables_Number  11
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z
  3  -x,-y,-z
  4  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
Ba1 1.0000000000 0.8526000000 0.2500000000 0.7117600000  Biso 1.0 Ba 2 e
C2 1.0000000000 0.8972000000 0.2500000000 0.2483000000  Biso 1.0 C 2 e
C3 1.0000000000 0.3851000000 0.2500000000 0.2532000000  Biso 1.0 C 2 e
Ca4 1.0000000000 0.3768000000 0.2500000000 0.8014500000  Biso 1.0 Ca 2 e
O5 1.0000000000 0.0057000000 0.2500000000 0.1393000000  Biso 1.0 O 2 e
O6 1.0000000000 0.3617000000 0.2500000000 0.4356000000  Biso 1.0 O 2 e
O7 1.0000000000 0.1543000000 0.9620000000 0.6911000000  Biso 1.0 O 4 f
O8 1.0000000000 0.3934000000 0.4604000000 0.1526000000  Biso 1.0 O 4 f
