data_[Mn6As4Se6]
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 [Cm]
_cell_length_a [15.6837]
_cell_length_b [3.7619]
_cell_length_c [19.3597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3As2Se3]
_chemical_formula_sum '[Mn6 As4 Se6]'
_cell_volume [1142.2418]
_cell_formula_units_Z [2]
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  2  0.1165  0.5000  0.4622  1
  Mn  Mn1  2  0.2104  0.0000  0.5026  1
  Mn  Mn2  2  0.3107  0.5000  0.5557  1
  As  As3  2  0.1142  0.0000  0.3825  1
  As  As4  2  0.1625  0.5000  0.5815  1
  Se  Se5  2  0.0114  0.0000  0.4739  1
  Se  Se6  2  0.2721  0.5000  0.4340  1
  Se  Se7  2  0.3713  0.0000  0.6077  1
]