data_[Ca8Y2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0005]
_cell_length_b [4.0005]
_cell_length_c [28.4144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca4YS5]
_chemical_formula_sum '[Ca8 Y2 S10]'
_cell_volume [454.7473]
_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
[
  Ca  Ca0  4  0.0000  0.0000  0.1997  1.0
  Ca  Ca1  4  0.0000  0.0000  0.4004  1.0
  Y  Y2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.0000  0.0981  1.0
  S  S4  4  0.0000  0.0000  0.3004  1.0
  S  S5  2  0.0000  0.0000  0.5000  1.0
]