data_[Ti8Mn16Co12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Co  1.8800  1.3500  0.7683
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5191]
_cell_length_b [4.9075]
_cell_length_c [12.4096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2Mn4(CoC)3]
_chemical_formula_sum '[Ti8 Mn16 Co12 C12]'
_cell_volume [504.0730]
_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
[
  Ti  Ti0  8  0.0422  0.4167  0.8814  1
  Mn  Mn1  8  0.1100  0.0920  0.0817  1
  Mn  Mn2  8  0.2265  0.0813  0.4183  1
  Co  Co3  8  0.2485  0.3395  0.2505  1
  Co  Co4  4  0.0000  0.0867  0.2500  1
  C  C5  8  0.0841  0.2479  0.5001  1
  C  C6  4  0.2500  0.2500  0.0000  1
]