data_[Ca96As24C40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.9574]
_cell_length_b [15.9574]
_cell_length_c [15.9574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca12As3C5]
_chemical_formula_sum '[Ca96 As24 C40]'
_cell_volume [4063.3583]
_cell_formula_units_Z [8]
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  96  0.0290  0.0543  0.6478  1
  As  As1  24  0.0000  0.2500  0.1250  1
  C  C2  24  0.0000  0.2500  0.3750  1
  C  C3  16  0.0000  0.0000  0.0000  1
]