data_[Ca1Mo6S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5191]
_cell_length_b [6.5954]
_cell_length_c [6.6215]
_cell_angle_alpha [90.2418]
_cell_angle_beta [90.4180]
_cell_angle_gamma [90.5852]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(Mo3S4)2]
_chemical_formula_sum '[Ca1 Mo6 S8]'
_cell_volume [284.6736]
_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  0.0000  0.0000  0.0000  1.0
  Mo  Mo1  2  0.2312  0.4411  0.4201  1.0
  Mo  Mo2  2  0.4187  0.7747  0.5590  1.0
  Mo  Mo3  2  0.4404  0.4202  0.7748  1.0
  S  S4  2  0.1290  0.6257  0.7428  1.0
  S  S5  2  0.2416  0.7627  0.2395  1.0
  S  S6  2  0.2589  0.1287  0.6264  1.0
  S  S7  2  0.3758  0.2571  0.1282  1.0
]