data_[Ca8Ge2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7761]
_cell_length_b [4.0466]
_cell_length_c [8.9583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4GeBr5]
_chemical_formula_sum '[Ca8 Ge2 Br10]'
_cell_volume [657.5742]
_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  4  0.0034  0.0000  0.2494  1.0
  Ca  Ca1  4  0.1639  0.5000  0.0997  1.0
  Ge  Ge2  2  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.1672  0.0000  0.3312  1.0
  Br  Br4  4  0.1700  0.0000  0.8584  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]