data_[Ca2Sm2Ga2Ge2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1147]
_cell_length_b [4.4364]
_cell_length_c [11.0302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaSmGaGe]
_chemical_formula_sum '[Ca2 Sm2 Ga2 Ge2]'
_cell_volume [201.3489]
_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  0.0000  0.0000  0.8602  1.0
  Sm  Sm1  2  0.5000  0.0000  0.1381  1.0
  Ga  Ga2  2  0.5000  0.0000  0.4251  1.0
  Ge  Ge3  2  0.0000  0.0000  0.5766  1.0
]