data_[Ti4Mn4Co12]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.1409]
_cell_length_b [8.6573]
_cell_length_c [4.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiMnCo3]
_chemical_formula_sum '[Ti4 Mn4 Co12]'
_cell_volume [255.1335]
_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  4  0.0000  0.2908  0.2500  1
  Mn  Mn1  4  0.0000  0.0000  0.0000  1
  Co  Co2  8  0.1899  0.4544  0.7500  1
  Co  Co3  4  0.0000  0.2250  0.7500  1
]