data_[Ca4Ga2Si2]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9469]
_cell_length_b [4.0980]
_cell_length_c [8.6841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2GaSi]
_chemical_formula_sum '[Ca4 Ga2 Si2]'
_cell_volume [202.0697]
_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  0.2051  0.2500  0.4265  1.0
  Ca  Ca1  2  0.2839  0.7500  0.0669  1.0
  Ga  Ga2  2  0.3574  0.7500  0.7153  1.0
  Si  Si3  2  0.1530  0.2500  0.7838  1.0
]