data_[Ba1Ca1Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8192]
_cell_length_b [5.0035]
_cell_length_c [7.6279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaCaBr4]
_chemical_formula_sum '[Ba1 Ca1 Br4]'
_cell_volume [218.6316]
_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
[
  Ba  Ba0  1  0.5003  0.0000  0.0039  1.0
  Ca  Ca1  1  0.0120  0.5000  0.4975  1.0
  Br  Br2  1  0.0537  0.0000  0.2600  1.0
  Br  Br3  1  0.4573  0.5000  0.7337  1.0
  Br  Br4  1  0.5532  0.5000  0.2789  1.0
  Br  Br5  1  0.9550  0.0000  0.7281  1.0
]