data_[Ca4In4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7390]
_cell_length_b [4.1543]
_cell_length_c [15.1740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaInCl3]
_chemical_formula_sum '[Ca4 In4 Cl12]'
_cell_volume [613.9285]
_cell_formula_units_Z [4]
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  4  0.1720  0.2500  0.9506  1.0
  In  In1  4  0.0126  0.7500  0.6766  1.0
  Cl  Cl2  4  0.0048  0.2500  0.1002  1.0
  Cl  Cl3  4  0.1662  0.2500  0.5055  1.0
  Cl  Cl4  4  0.2032  0.7500  0.2921  1.0
]