data_[Ca2Y4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9562]
_cell_length_b [9.8289]
_cell_length_c [7.2871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaY2Br8]
_chemical_formula_sum '[Ca2 Y4 Br16]'
_cell_volume [1056.5883]
_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  0.0000  1
  Y  Y1  4  0.1813  0.0000  0.6503  1
  Br  Br2  8  0.0866  0.1998  0.7847  1
  Br  Br3  4  0.1474  0.5000  0.2119  1
  Br  Br4  4  0.1685  0.0000  0.2752  1
]