data_[Mn3P2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.3224]
_cell_length_b [6.6115]
_cell_length_c [18.3558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Mn3(PSe)2]
_chemical_formula_sum '[Mn3 P2 Se2]'
_cell_volume [403.2079]
_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  2  0.5000  0.2427  0.4683  1
  Mn  Mn1  1  0.0000  0.0000  0.5404  1
  P  P2  2  0.5000  0.1870  0.5920  1
  Se  Se3  1  0.0000  0.0000  0.4096  1
  Se  Se4  1  0.0000  0.5000  0.4285  1
]