data_[Ba4Ca4Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9151]
_cell_length_b [4.7375]
_cell_length_c [8.2549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCaTe2]
_chemical_formula_sum '[Ba4 Ca4 Te8]'
_cell_volume [629.2360]
_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
[
  Ba  Ba0  4  0.1064  0.5000  0.8209  1.0
  Ca  Ca1  4  0.1457  0.0000  0.3464  1.0
  Te  Te2  4  0.2429  0.5000  0.2544  1.0
  Te  Te3  2  0.0000  0.0000  0.0000  1.0
  Te  Te4  2  0.0000  0.0000  0.5000  1.0
]