data_[Y12P4H2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0630]
_cell_length_b [3.9252]
_cell_length_c [7.8272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6P2HS3]
_chemical_formula_sum '[Y12 P4 H2 S6]'
_cell_volume [507.7786]
_cell_formula_units_Z [2]
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  4  0.0009  0.0000  0.7492  1.0
  Y  Y1  4  0.1666  0.5000  0.0845  1.0
  Y  Y2  4  0.1691  0.5000  0.5794  1.0
  P  P3  4  0.1635  0.0000  0.3274  1.0
  H  H4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1676  0.0000  0.8337  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]