data_[Y2Er1Mn1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5848]
_cell_length_b [6.7109]
_cell_length_c [7.0251]
_cell_angle_alpha [62.2476]
_cell_angle_beta [89.8596]
_cell_angle_gamma [62.2755]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2ErMnS6]
_chemical_formula_sum '[Y2 Er1 Mn1 S6]'
_cell_volume [233.9221]
_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  1  0.4807  0.0464  0.4355  1.0
  Y  Y1  1  0.9776  0.0488  0.9451  1.0
  Er  Er2  1  0.1840  0.6320  0.5468  1.0
  Mn  Mn3  1  0.6789  0.6423  0.0333  1.0
  S  S4  1  0.0560  0.1426  0.2674  1.0
  S  S5  1  0.2992  0.1378  0.7540  1.0
  S  S6  1  0.4110  0.5454  0.2382  1.0
  S  S7  1  0.5768  0.5395  0.7725  1.0
  S  S8  1  0.7864  0.7894  0.2478  1.0
  S  S9  1  0.8878  0.7989  0.7747  1.0
]