data_[Ca8Tl8Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5791]
_cell_length_b [4.6244]
_cell_length_c [11.6683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl2Ga]
_chemical_formula_sum '[Ca8 Tl8 Ga4]'
_cell_volume [562.8578]
_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  0.0014  0.0000  0.3298  1
  Ca  Ca1  4  0.1818  0.0000  0.1128  1
  Tl  Tl2  4  0.0403  0.5000  0.8880  1
  Tl  Tl3  4  0.1540  0.5000  0.5520  1
  Ga  Ga4  4  0.2081  0.5000  0.3218  1
]