data_[Ca2Cd3Ga1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6479]
_cell_length_b [4.8757]
_cell_length_c [8.5741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca2Cd3Ga]
_chemical_formula_sum '[Ca2 Cd3 Ga1]'
_cell_volume [152.4978]
_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  0.4906  1.0
  Ca  Ca1  1  0.0000  0.5000  0.0099  1.0
  Cd  Cd2  1  0.5000  0.0000  0.1727  1.0
  Cd  Cd3  1  0.5000  0.0000  0.8340  1.0
  Cd  Cd4  1  0.5000  0.5000  0.6592  1.0
  Ga  Ga5  1  0.5000  0.5000  0.3335  1.0
]