data_minimal_example

# This is an example of a minimal cif file for American Mineralogist

# Chemical data (see AmMinCifGuide section 4.2)
_chemical_formula_sum                    'Al2 O3'
_chemical_formula_weight                 101.96
_chemical_name_mineral                   corundum
_chemical_compound_source                'Sri Lanka'

# Unit cell (see AmMinCifGuide section 4.3)
_cell_formula_units_Z                    6
_cell_length_a                           4.7532(14)
_cell_length_b                           4.7532(14)
_cell_length_c                           12.991(5)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             254.19(14)
_cell_measurement_temperature            298(2)
_cell_measurement_pressure               94(2)

# Experimental details (see AmMinCifGuide section 4.4)
_diffrn_ambient_temperature              298(2)
_diffrn_ambient_pressure                 94(2)
_diffrn_radiation_probe                  X-ray
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_wavelength             0.71073
_diffrn_measurement_device               '2-circle goniometer'
_diffrn_measurement_device_type          'Stoe IPDS-2'

# Symmetry information (see AmMinCifGuide section 4.5)
_symmetry_cell_setting                   trigonal
_symmetry_space_group_name_H-M           'R -3 c'
loop_
 _symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
x-y,-y,-z+1/2
-x,-x+y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z+1/2
-x+y,y,z+1/2
x,x-y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+1/6
x-y+1/3,-y+2/3,-z+1/6
-x+1/3,-x+y+2/3,-z+1/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6


# Structural data (see AmMinCifGuide section 4.6)
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_occupancy
  Al1 Al 0 0 0.3523(3) Uani 0.010(2) 1
  O1 O 0.3064(10) 0 0.25 Uani 0.008(2) 1
loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Al1 Al 0.003(2) 0.003(2) 0.024(5) 0.0015(12) 0 0
 O1 O 0.005(3) 0.005(3) 0.016(5) 0.0026(15) 0.0007(6) 0.0014(12)

