data_[Ca2Ga2Fe4]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.9998]
_cell_length_b [3.9734]
_cell_length_c [7.0796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CaGaFe2]
_chemical_formula_sum '[Ca2 Ga2 Fe4]'
_cell_volume [140.6434]
_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  2  0.2500  0.0000  0.3233  1.0
  Ga  Ga1  2  0.2500  0.5000  0.6871  1.0
  Fe  Fe2  2  0.0000  0.5000  0.0000  1.0
  Fe  Fe3  2  0.2500  0.0000  0.9122  1.0
]