data_[Li2Ca2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2519]
_cell_length_b [4.3266]
_cell_length_c [10.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCaBr3]
_chemical_formula_sum '[Li2 Ca2 Br6]'
_cell_volume [321.0722]
_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
[
  Li  Li0  2  0.3951  0.7500  0.6027  1.0
  Ca  Ca1  2  0.0804  0.7500  0.1766  1.0
  Br  Br2  2  0.0696  0.7500  0.6741  1.0
  Br  Br3  2  0.2299  0.2500  0.0214  1.0
  Br  Br4  2  0.4229  0.7500  0.3495  1.0
]