data_[Ca12P4Se2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0517]
_cell_length_b [4.1800]
_cell_length_c [8.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6P2SeCl3]
_chemical_formula_sum '[Ca12 P4 Se2 Cl6]'
_cell_volume [611.0996]
_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
[
  Ca  Ca0  4  0.0095  0.0000  0.2465  1.0
  Ca  Ca1  4  0.1651  0.5000  0.1078  1.0
  Ca  Ca2  4  0.1748  0.5000  0.5630  1.0
  P  P3  4  0.1660  0.0000  0.3312  1.0
  Se  Se4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1634  0.0000  0.8340  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]