data_[Mn2Se2]
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 [Pm]
_cell_length_a [17.0146]
_cell_length_b [4.9304]
_cell_length_c [17.0146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnSe]
_chemical_formula_sum '[Mn2 Se2]'
_cell_volume [1236.1092]
_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  0.9969  0.2965  0.5027  1
  Se  Se1  1  0.1044  0.5000  0.4758  1
  Se  Se2  1  0.9017  0.0000  0.5189  1
]