data_[Ca6Ga8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1073]
_cell_length_b [4.3776]
_cell_length_c [19.1486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3Ga4]
_chemical_formula_sum '[Ca6 Ga8]'
_cell_volume [344.2988]
_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  0.0000  0.1881  1.0
  Ca  Ca1  2  0.0000  0.5000  0.0000  1.0
  Ga  Ga2  4  0.0000  0.0000  0.3608  1.0
  Ga  Ga3  4  0.0000  0.5000  0.4345  1.0
]