data_[Ca10S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1828]
_cell_length_b [4.1506]
_cell_length_c [11.7919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5S7]
_chemical_formula_sum '[Ca10 S14]'
_cell_volume [589.3943]
_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  0.0819  0.0000  0.4105  1.0
  Ca  Ca1  4  0.1964  0.5000  0.8238  1.0
  Ca  Ca2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.1059  0.0000  0.8739  1.0
  S  S4  4  0.1606  0.5000  0.1627  1.0
  S  S5  4  0.1887  0.5000  0.3616  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]