data_[Mn3In3Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R3m]
_cell_length_a [3.7821]
_cell_length_b [3.7821]
_cell_length_c [22.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnInSe2]
_chemical_formula_sum '[Mn3 In3 Se6]'
_cell_volume [276.2120]
_cell_formula_units_Z [3]
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
[
  Mn  Mn0  3  0.0000  0.0000  0.3329  1.0
  In  In1  3  0.0000  0.0000  0.5001  1.0
  Se  Se2  3  0.0000  0.0000  0.7310  1.0
  Se  Se3  3  0.0000  0.0000  0.9362  1.0
]