# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'B P O4'
 
loop_
_publ_author_name
 'M. Schmidt'
 'B. Ewald'
 'Yu. Prots'
 'R. Cardoso-Gil'
 'M. Armbr\"{u}ster'
 'I. Loa'
 'L. Zhang'
 'Ya-Xi Huang'
 'U. Schwarz'
 'R. Kniep'
_journal_name_full
;
Zeitschrift f\"{u}r anorganische und allgemeine Chemie
;
_journal_volume 630
_journal_year 2004
_journal_page_first 655
_journal_page_last 662
_publ_Section_title
;
 Growth and Characterization of BPO$_4$ Single Crystals
;

_aflow_proto 'AB4C_tI12_82_c_g_a' 
_aflow_params 'a,c/a,x3,y3,z3' 
_aflow_params_values '4.3404,1.53216293429,0.256,0.2566,0.3722' 
_aflow_Strukturbericht 'H0_7' 
_aflow_Pearson 'tI12' 

_symmetry_space_group_name_Hall "I -4"
_symmetry_space_group_name_H-M "I -4"
_symmetry_Int_Tables_number 82

_cell_length_a    4.34040
_cell_length_b    4.34040
_cell_length_c    6.65020
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 y+1/2,-x+1/2,-z+1/2
8 -y+1/2,x+1/2,-z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P1 P   2 a 0.00000 0.00000 0.00000 1.00000
B1 B   2 c 0.00000 0.50000 0.25000 1.00000
O1 O   8 g 0.25600 0.25660 0.37220 1.00000
