data_[Ca8H4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0762]
_cell_length_b [4.3418]
_cell_length_c [10.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2HBr3]
_chemical_formula_sum '[Ca8 H4 Br12]'
_cell_volume [682.9982]
_cell_formula_units_Z [4]
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  0.0966  0.5000  0.4451  1.0
  Ca  Ca1  4  0.1420  0.0000  0.8171  1.0
  H  H2  4  0.0644  0.5000  0.6366  1.0
  Br  Br3  4  0.0512  0.0000  0.2493  1.0
  Br  Br4  4  0.1544  0.5000  0.9997  1.0
  Br  Br5  4  0.2182  0.0000  0.6175  1.0
]