data_[Mn3Ni3P3Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2719]
_cell_length_b [3.2719]
_cell_length_c [19.1216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnNiPSe]
_chemical_formula_sum '[Mn3 Ni3 P3 Se3]'
_cell_volume [177.2804]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.9142  1
  Ni  Ni1  3  0.0000  0.0000  0.0465  1
  P  P2  3  0.0000  0.0000  0.3197  1
  Se  Se3  3  0.0000  0.0000  0.1685  1
]