data_[K2Er2Mg2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6544]
_cell_length_b [4.0862]
_cell_length_c [9.8086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KErMgS3]
_chemical_formula_sum '[K2 Er2 Mg2 S6]'
_cell_volume [330.4196]
_cell_formula_units_Z [2]
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
[
  K  K0  2  0.2045  0.7500  0.2151  1
  Er  Er1  2  0.3335  0.2500  0.8651  1
  Mg  Mg2  2  0.0856  0.7500  0.6099  1
  S  S3  2  0.1176  0.7500  0.8611  1
  S  S4  2  0.2026  0.2500  0.5483  1
  S  S5  2  0.4623  0.2500  0.1484  1
]