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data_First-Pricinples_phase_1
_audit_creation_date          Mon Jul 20 18:14:04 2015
_pd_phase_name                     'CIF files'
_cell_length_a                        3.88386
_cell_length_b                        3.88386
_cell_length_c                        3.88386
_cell_angle_alpha                   90.000004
_cell_angle_beta                    90.000004
_cell_angle_gamma                   90.000004
_symmetry_space_group_name_H-M         'P 1  '
_symmetry_Int_Tables_number            1
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_thermal_displace_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   Tc001     1.0  0.0000000  0.0000000  0.5000000  Uiso  1.000  Tc
   Tc002     1.0  0.0000000  0.5000000  0.0000000  Uiso  1.000  Tc
   Tc003     1.0  0.5000000  0.0000000  0.0000000  Uiso  1.000  Tc
   Tc004     1.0  0.5000000  0.5000000  0.5000000  Uiso  1.000  Tc
