data_[Ca1Se4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6472]
_cell_length_b [7.7296]
_cell_length_c [8.0680]
_cell_angle_alpha [63.4301]
_cell_angle_beta [73.4593]
_cell_angle_gamma [72.1397]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(Se2Cl3)2]
_chemical_formula_sum '[Ca1 Se4 Cl6]'
_cell_volume [347.5504]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1.0
  Se  Se1  2  0.2475  0.6461  0.4746  1.0
  Se  Se2  2  0.4924  0.3764  0.3642  1.0
  Cl  Cl3  2  0.0065  0.3928  0.7653  1.0
  Cl  Cl4  2  0.2496  0.9126  0.7040  1.0
  Cl  Cl5  2  0.3384  0.9138  0.1914  1.0
]