data_[K2Ca2Ta2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0068]
_cell_length_b [7.2788]
_cell_length_c [9.1519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCaTaSe4]
_chemical_formula_sum '[K2 Ca2 Ta2 Se8]'
_cell_volume [445.6025]
_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  0.2533  0.2500  0.0616  1.0
  Ca  Ca1  2  0.2218  0.2500  0.5484  1.0
  Ta  Ta2  2  0.2276  0.7500  0.3239  1.0
  Se  Se3  4  0.0023  0.5075  0.7209  1.0
  Se  Se4  2  0.4306  0.7500  0.5846  1.0
  Se  Se5  2  0.4338  0.7500  0.1556  1.0
]