data_[K2Mg2In2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1184]
_cell_length_b [3.8974]
_cell_length_c [10.5158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KMgInS3]
_chemical_formula_sum '[K2 Mg2 In2 S6]'
_cell_volume [311.3791]
_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  0.2413  0.7500  0.2405  1
  Mg  Mg1  2  0.3352  0.2500  0.9170  1
  In  In2  2  0.1639  0.7500  0.6470  1
  S  S3  2  0.1006  0.7500  0.8605  1
  S  S4  2  0.1997  0.2500  0.5096  1
  S  S5  2  0.4990  0.2500  0.1644  1
]