data_[Na1Ca2In1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5892]
_cell_length_b [8.6792]
_cell_length_c [6.9082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaCa2InBr8]
_chemical_formula_sum '[Na1 Ca2 In1 Br8]'
_cell_volume [395.0749]
_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
[
  Na  Na0  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2515  0.5000  1.0
  In  In2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2290  0.2271  0.1544  1.0
  Br  Br4  2  0.2519  0.0000  0.6670  1.0
  Br  Br5  2  0.2739  0.5000  0.6637  1.0
]