data_[Mn1In1B1Se2]
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
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3897]
_cell_length_b [5.3897]
_cell_length_c [4.2263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnInBSe2]
_chemical_formula_sum '[Mn1 In1 B1 Se2]'
_cell_volume [122.7702]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  In  In1  1  0.0000  0.0000  0.0000  1
  B  B2  1  0.0000  0.0000  0.5000  1
  Se  Se3  2  0.0000  0.5000  0.0000  1
]