data_[Rb8Ca4Cu4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  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 [Cmc2_1]
_cell_length_a [4.3534]
_cell_length_b [20.0165]
_cell_length_c [14.2787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2CaCuBr5]
_chemical_formula_sum '[Rb8 Ca4 Cu4 Br20]'
_cell_volume [1244.2528]
_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
[
  Rb  Rb0  4  0.0000  0.1161  0.6889  1.0
  Rb  Rb1  4  0.0000  0.1224  0.3297  1.0
  Ca  Ca2  4  0.0000  0.1975  0.0213  1.0
  Cu  Cu3  4  0.0000  0.4375  0.4318  1.0
  Br  Br4  4  0.0000  0.0522  0.0179  1.0
  Br  Br5  4  0.0000  0.2985  0.6599  1.0
  Br  Br6  4  0.0000  0.3094  0.3803  1.0
  Br  Br7  4  0.0000  0.3405  0.0107  1.0
  Br  Br8  4  0.0000  0.4962  0.2835  1.0
]