data_[Y6Mn1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.8497]
_cell_length_b [7.8497]
_cell_length_c [4.0038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Y6MnS2]
_chemical_formula_sum '[Y6 Mn1 S2]'
_cell_volume [213.6556]
_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
[
  Y  Y0  3  0.0000  0.4084  0.0000  1
  Y  Y1  3  0.0000  0.7511  0.5000  1
  Mn  Mn2  1  0.0000  0.0000  0.0000  1
  S  S3  2  0.3333  0.6667  0.5000  1
]