data_[Ca4Tc4C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tc  1.9000  1.3500  0.7417
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7500]
_cell_length_b [8.0542]
_cell_length_c [5.6373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaTcC3]
_chemical_formula_sum '[Ca4 Tc4 C12]'
_cell_volume [261.0749]
_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  4  0.0124  0.7500  0.5025  1
  Tc  Tc1  4  0.0000  0.0000  0.0000  1
  C  C2  8  0.2368  0.0056  0.2637  1
  C  C3  4  0.0188  0.7500  0.0121  1
]