# 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:  B2CaO4 calciborite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC4_oP56_56_2e_e_4e-001

# Last updated on 2024/08/01

data_B16Ca8O32
_pd_phase_name B16Ca8O32
_cell_length_a  8.3800000000
_cell_length_b  13.8200000000
_cell_length_c  5.0060000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pccn'
_symmetry_Int_Tables_Number  56
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  x,-y+1/2,z+1/2
  8  -x+1/2,y,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
B1 1.0000000000 0.5370000000 0.1390000000 0.6240000000  Biso 1.0 B 8 e
B2 1.0000000000 0.7420000000 0.0520000000 0.3650000000  Biso 1.0 B 8 e
Ca3 1.0000000000 0.3860000000 0.1430000000 0.1230000000  Biso 1.0 Ca 8 e
O4 1.0000000000 0.3910000000 0.1850000000 0.6330000000  Biso 1.0 O 8 e
O5 1.0000000000 0.7420000000 0.9910000000 0.1140000000  Biso 1.0 O 8 e
O6 1.0000000000 0.5960000000 0.1120000000 0.3650000000  Biso 1.0 O 8 e
O7 1.0000000000 0.8850000000 0.1120000000 0.3780000000  Biso 1.0 O 8 e
