data_[Ca2Se2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1065]
_cell_length_b [4.9373]
_cell_length_c [5.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaSeS]
_chemical_formula_sum '[Ca2 Se2 S2]'
_cell_volume [166.6425]
_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  2  0.4320  0.5000  0.4069  1
  Se  Se1  2  0.4028  0.0000  0.7090  1
  S  S2  2  0.4881  0.0000  0.1792  1
]