data_[Y54Ga30S126]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [16.8548]
_cell_length_b [16.8548]
_cell_length_c [18.3945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Y9Ga5S21]
_chemical_formula_sum '[Y54 Ga30 S126]'
_cell_volume [4525.4807]
_cell_formula_units_Z [6]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Y  Y0  9  0.0271  0.8259  0.4103  1
  Y  Y1  9  0.0274  0.8244  0.7546  1
  Y  Y2  9  0.0285  0.8260  0.0732  1
  Y  Y3  9  0.1569  0.4665  0.2389  1
  Y  Y4  9  0.1579  0.4640  0.9205  1
  Y  Y5  9  0.1613  0.4631  0.5787  1
  Ga  Ga6  9  0.0015  0.3305  0.7210  1
  Ga  Ga7  9  0.0049  0.6698  0.2210  1
  Ga  Ga8  3  0.0000  0.0000  0.1575  1
  Ga  Ga9  3  0.0000  0.0000  0.3583  1
  Ga  Ga10  3  0.0000  0.0000  0.6568  1
  Ga  Ga11  3  0.0000  0.0000  0.8583  1
  S  S12  9  0.0000  0.3355  0.5112  1
  S  S13  9  0.0020  0.6675  0.3445  1
  S  S14  9  0.0099  0.8810  0.6116  1
  S  S15  9  0.0123  0.4604  0.9990  1
  S  S16  9  0.0133  0.8901  0.2757  1
  S  S17  9  0.0169  0.8836  0.9294  1
  S  S18  9  0.0211  0.4675  0.3347  1
  S  S19  9  0.0254  0.4641  0.6671  1
  S  S20  9  0.1234  0.0131  0.7765  1
  S  S21  9  0.1286  0.7826  0.5019  1
  S  S22  9  0.1297  0.0118  0.1116  1
  S  S23  9  0.1305  0.7708  0.8347  1
  S  S24  9  0.1323  0.0152  0.4287  1
  S  S25  9  0.1335  0.7797  0.1645  1
]