data_[Ca4Cu4Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9385]
_cell_length_b [12.1354]
_cell_length_c [6.8028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Cu2Br7]
_chemical_formula_sum '[Ca4 Cu4 Br14]'
_cell_volume [725.9700]
_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  0.0000  0.3115  0.5000  1.0
  Cu  Cu1  4  0.2443  0.0000  0.8969  1.0
  Br  Br2  8  0.2454  0.1773  0.7275  1.0
  Br  Br3  4  0.0997  0.5000  0.7612  1.0
  Br  Br4  2  0.0000  0.0000  0.0000  1.0
]