data_[Ca2Sc1Tl1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6215]
_cell_length_b [9.0181]
_cell_length_c [6.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2ScTlBr8]
_chemical_formula_sum '[Ca2 Sc1 Tl1 Br8]'
_cell_volume [415.2578]
_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
[
  Ca  Ca0  2  0.5000  0.2487  0.5000  1.0
  Sc  Sc1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.2319  0.2060  0.1607  1.0
  Br  Br4  2  0.2522  0.0000  0.6808  1.0
  Br  Br5  2  0.2702  0.5000  0.6273  1.0
]