data_[Mn14Se14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0193]
_cell_length_b [19.7132]
_cell_length_c [19.7132]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnSe]
_chemical_formula_sum '[Mn14 Se14]'
_cell_volume [2362.3311]
_cell_formula_units_Z [14]
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  0.1798  0.8954  0.3883  1
  Mn  Mn1  1  0.2993  0.1232  0.4720  1
  Mn  Mn2  1  0.3719  0.0288  0.6461  1
  Mn  Mn3  1  0.4831  0.9841  0.4127  1
  Mn  Mn4  1  0.5466  0.8541  0.4414  1
  Mn  Mn5  1  0.6300  0.1516  0.6642  1
  Mn  Mn6  1  0.6598  0.1217  0.4788  1
  Mn  Mn7  1  0.6680  0.0188  0.5336  1
  Mn  Mn8  1  0.7870  0.9085  0.3844  1
  Mn  Mn9  1  0.8215  0.0536  0.6801  1
  Mn  Mn10  1  0.9221  0.7998  0.3966  1
  Mn  Mn11  1  0.9629  0.0270  0.4414  1
  Mn  Mn12  1  0.9708  0.9278  0.5271  1
  Mn  Mn13  1  0.9735  0.1085  0.5883  1
  Se  Se14  1  0.0880  0.9669  0.6635  1
  Se  Se15  1  0.2075  0.8210  0.4640  1
  Se  Se16  1  0.2160  0.0058  0.3475  1
  Se  Se17  1  0.2522  0.0210  0.5206  1
  Se  Se18  1  0.4782  0.2057  0.5954  1
  Se  Se19  1  0.4852  0.8460  0.3159  1
  Se  Se20  1  0.4875  0.1785  0.4152  1
  Se  Se21  1  0.5362  0.1204  0.7618  1
  Se  Se22  1  0.6393  0.9259  0.5853  1
  Se  Se23  1  0.6890  0.7282  0.4063  1
  Se  Se24  1  0.7320  0.0052  0.3432  1
  Se  Se25  1  0.9424  0.1866  0.7242  1
  Se  Se26  1  0.9782  0.1776  0.5182  1
  Se  Se27  1  0.9789  0.8082  0.2840  1
]