# 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:  Gaudefroyite Ca8Mn6(BO3)6(CO3)2O6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B2C4D3E18_hP60_176_h_e_ch_g_2h2i-001

# Last updated on 2025/07/29

data_Gaudefroyite
_pd_phase_name Gaudefroyite
_cell_length_a  10.6079100000
_cell_length_b  10.6079100000
_cell_length_c  5.8860300000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}/m'
_symmetry_Int_Tables_Number  176
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  x,y,-z+1/2
  11  -y,x-y,-z+1/2
  12  -x+y,-x,-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
Ca1 1.0000000000 0.3333333333 0.6666666667 0.2500000000  Biso 1.0 Ca 2 c
C2  1.0000000000 0.0000000000 0.0000000000 0.5772000000  Biso 1.0 C  4 e
Mn3 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Mn 6 g
B4  1.0000000000 0.7629000000 0.5449000000 0.2500000000  Biso 1.0 B  6 h
Ca5 1.0000000000 0.1677000000 0.3009000000 0.2500000000  Biso 1.0 Ca 6 h
O6  1.0000000000 0.5265000000 0.6197000000 0.2500000000  Biso 1.0 O  6 h
O7  1.0000000000 0.9191000000 0.5980000000 0.2500000000  Biso 1.0 O  6 h
O8  1.0000000000 0.4704000000 0.1667000000 0.0399000000  Biso 1.0 O 12 i
O9  1.0000000000 0.9044000000 0.8513000000 0.0745000000  Biso 1.0 O 12 i
