data_[Y12As6P2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5761]
_cell_length_b [4.0526]
_cell_length_c [8.0882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6As3PS2]
_chemical_formula_sum '[Y12 As6 P2 S4]'
_cell_volume [561.0785]
_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  0.0000  0.0000  0.7562  1.0
  Y  Y1  4  0.1641  0.5000  0.0816  1.0
  Y  Y2  4  0.1660  0.5000  0.5834  1.0
  As  As3  4  0.1680  0.0000  0.8325  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  P  P5  2  0.0000  0.5000  0.0000  1.0
  S  S6  4  0.1677  0.0000  0.3354  1.0
]