data_[Ti4Mn4In4Se12]
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
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7284]
_cell_length_b [14.0978]
_cell_length_c [10.1096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiMnInSe3]
_chemical_formula_sum '[Ti4 Mn4 In4 Se12]'
_cell_volume [531.3792]
_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  0.0000  0.0000  1.0
  Mn  Mn1  4  0.0000  0.4409  0.7500  1.0
  In  In2  4  0.0000  0.2469  0.2500  1.0
  Se  Se3  8  0.0000  0.3698  0.5289  1.0
  Se  Se4  4  0.0000  0.0583  0.7500  1.0
]