data_[Rb1Ca1Br3]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9568]
_cell_length_b [18.5875]
_cell_length_c [8.6337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [RbCaBr3]
_chemical_formula_sum '[Rb1 Ca1 Br3]'
_cell_volume [634.9829]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.8370  1
  Ca  Ca1  1  0.5000  0.5000  0.4091  1
  Br  Br2  2  0.0000  0.4035  0.5585  1
  Br  Br3  1  0.0000  0.5000  0.1552  1
]