data_[Ca3Mg3In12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [R3m]
_cell_length_a [7.8447]
_cell_length_b [7.8447]
_cell_length_c [19.0760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaMg(InS2)4]
_chemical_formula_sum '[Ca3 Mg3 In12 S24]'
_cell_volume [1016.6432]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.3794  1.0
  Mg  Mg1  3  0.0000  0.0000  0.0048  1.0
  In  In2  9  0.1720  0.3441  0.8317  1.0
  In  In3  3  0.0000  0.0000  0.6201  1.0
  S  S4  9  0.0354  0.5177  0.7536  1.0
  S  S5  9  0.1804  0.3607  0.5810  1.0
  S  S6  3  0.0000  0.0000  0.2403  1.0
  S  S7  3  0.0000  0.0000  0.7565  1.0
]