data_[Ca14Tl2Ga10]
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 [Imm2]
_cell_length_a [6.3972]
_cell_length_b [10.4891]
_cell_length_c [10.8811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ca7TlGa5]
_chemical_formula_sum '[Ca14 Tl2 Ga10]'
_cell_volume [730.1289]
_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
[
  Ca  Ca0  4  0.0000  0.3115  0.9939  1
  Ca  Ca1  4  0.0000  0.3292  0.4683  1
  Ca  Ca2  2  0.0000  0.0000  0.3770  1
  Ca  Ca3  2  0.0000  0.0000  0.7436  1
  Ca  Ca4  2  0.0000  0.5000  0.7319  1
  Tl  Tl5  2  0.0000  0.0000  0.0618  1
  Ga  Ga6  8  0.2249  0.2353  0.2337  1
  Ga  Ga7  2  0.0000  0.5000  0.2265  1
]