source: Tutorials/Simulation/data/CuO.cif @ 4633

data_2p10h

# phase info for CuO follows
_pd_phase_name  CuO
_cell_length_a  4.67951
_cell_length_b  3.420647
_cell_length_c  5.125283
_cell_angle_alpha  90
_cell_angle_beta   99.8314
_cell_angle_gamma  90
_cell_volume  80.835
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  "C 1 2/c 1"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  -x,y,1/2-z
     3  -x,-y,-z
     4  x,-y,1/2+z
     5  1/2+x,1/2+y,z
     6  1/2-x,1/2+y,1/2-z
     7  1/2-x,1/2-y,-z
     8  1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_ 
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_occupancy
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_symmetry_multiplicity
Cu1    Cu2+ 0.25000     0.25000     0.00000     1.000      Uiso 0.001      4   
O1     O2-  0.00000     0.41840     0.25000     1.000      Uiso 0.001      4   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Cu   4
  O    4

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  4
_chemical_formula_sum  "Cu O"
_chemical_formula_weight  79.55
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