data_[Ca4Se4S4]
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 [C2/m]
_cell_length_a [9.8295]
_cell_length_b [4.6798]
_cell_length_c [8.1406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSeS]
_chemical_formula_sum '[Ca4 Se4 S4]'
_cell_volume [371.3998]
_cell_formula_units_Z [4]
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  0.2161  0.0000  0.7174  1
  Se  Se1  4  0.0921  0.0000  0.3588  1
  S  S2  4  0.2045  0.0000  0.1301  1
]