data_[Ca4Ga1Ge3]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1132]
_cell_length_b [4.5341]
_cell_length_c [10.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca4GaGe3]
_chemical_formula_sum '[Ca4 Ga1 Ge3]'
_cell_volume [203.1054]
_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  0.8621  1.0
  Ca  Ca1  1  0.0000  0.5000  0.3631  1.0
  Ca  Ca2  1  0.5000  0.0000  0.1388  1.0
  Ca  Ca3  1  0.5000  0.5000  0.6346  1.0
  Ga  Ga4  1  0.5000  0.5000  0.9274  1.0
  Ge  Ge5  1  0.0000  0.0000  0.5739  1.0
  Ge  Ge6  1  0.0000  0.5000  0.0749  1.0
  Ge  Ge7  1  0.5000  0.0000  0.4252  1.0
]