data_[Ca1Te4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3121]
_cell_length_b [8.3555]
_cell_length_c [8.5729]
_cell_angle_alpha [63.7499]
_cell_angle_beta [75.0826]
_cell_angle_gamma [72.7296]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(Te2Br3)2]
_chemical_formula_sum '[Ca1 Te4 Br6]'
_cell_volume [443.6898]
_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
  Te  Te1  2  0.2363  0.6514  0.4773  1.0
  Te  Te2  2  0.4753  0.3775  0.3507  1.0
  Br  Br3  2  0.0017  0.3927  0.7796  1.0
  Br  Br4  2  0.2394  0.9287  0.7066  1.0
  Br  Br5  2  0.3287  0.9341  0.1812  1.0
]