data_[Mn3P6W3]
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
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9605]
_cell_length_b [2.9605]
_cell_length_c [21.6065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnP2W]
_chemical_formula_sum '[Mn3 P6 W3]'
_cell_volume [163.9971]
_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  0.7406  1
  P  P1  3  0.0000  0.0000  0.0051  1
  P  P2  3  0.0000  0.0000  0.2504  1
  W  W3  3  0.0000  0.0000  0.5039  1
]