data_[Ti4Mn12Ga12]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.2504]
_cell_length_b [7.9409]
_cell_length_c [7.2686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti(MnGa)3]
_chemical_formula_sum '[Ti4 Mn12 Ga12]'
_cell_volume [418.4897]
_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  0.2043  0.5000  0.5000  1
  Mn  Mn1  4  0.0000  0.2320  0.5000  1
  Mn  Mn2  4  0.0000  0.2520  0.0000  1
  Mn  Mn3  4  0.2341  0.5000  0.0000  1
  Ga  Ga4  8  0.2500  0.2500  0.2437  1
  Ga  Ga5  4  0.0000  0.0000  0.2415  1
]