data_[Ca5C2S1]
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 [P1]
_cell_length_a [4.0141]
_cell_length_b [6.8763]
_cell_length_c [8.5413]
_cell_angle_alpha [96.6048]
_cell_angle_beta [102.5243]
_cell_angle_gamma [102.2325]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca5C2S]
_chemical_formula_sum '[Ca5 C2 S1]'
_cell_volume [221.6991]
_cell_formula_units_Z [1]
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  1  0.0404  0.7834  0.2191  1
  Ca  Ca1  1  0.2929  0.6066  0.8082  1
  Ca  Ca2  1  0.5067  0.3765  0.4188  1
  Ca  Ca3  1  0.7241  0.1900  0.0290  1
  Ca  Ca4  1  0.8843  0.9944  0.6083  1
  C  C5  1  0.6238  0.0153  0.2929  1
  C  C6  1  0.9204  0.1493  0.3390  1
  S  S7  1  0.3761  0.4826  0.1064  1
]