data_[Ca4Te4Br4]
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 [C2/m]
_cell_length_a [8.1855]
_cell_length_b [4.5850]
_cell_length_c [12.0060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTeBr]
_chemical_formula_sum '[Ca4 Te4 Br4]'
_cell_volume [450.5533]
_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
[
  Ca  Ca0  4  0.1573  0.0000  0.7481  1
  Te  Te1  4  0.0163  0.5000  0.3866  1
  Br  Br2  4  0.1678  0.0000  0.1371  1
]