data_[Mn6As6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [3.6616]
_cell_length_b [21.3644]
_cell_length_c [12.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [MnAsSe]
_chemical_formula_sum '[Mn6 As6 Se6]'
_cell_volume [980.7581]
_cell_formula_units_Z [6]
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  4  0.2500  0.4164  0.2758  1
  Mn  Mn1  2  0.2500  0.5000  0.7374  1
  As  As2  4  0.2500  0.3718  0.8276  1
  As  As3  2  0.2500  0.5000  0.4051  1
  Se  Se4  4  0.2500  0.3511  0.6423  1
  Se  Se5  2  0.2500  0.5000  0.1362  1
]