data_[Ca4C4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.6851]
_cell_length_b [5.5255]
_cell_length_c [8.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaCS]
_chemical_formula_sum '[Ca4 C4 S4]'
_cell_volume [252.3657]
_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  2  0.1559  0.5000  0.7728  1
  Ca  Ca1  2  0.1782  0.0000  0.4195  1
  C  C2  2  0.1168  0.0000  0.8928  1
  C  C3  2  0.2037  0.0000  0.7505  1
  S  S4  2  0.1789  0.5000  0.4369  1
  S  S5  2  0.4666  0.5000  0.0631  1
]