data_[Ca2Sc4Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.4818]
_cell_length_b [3.4223]
_cell_length_c [6.1121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaSc2Br]
_chemical_formula_sum '[Ca2 Sc4 Br2]'
_cell_volume [225.4144]
_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
[
  Ca  Ca0  2  0.2816  0.5000  0.2872  1
  Sc  Sc1  2  0.2253  0.0000  0.7697  1
  Sc  Sc2  2  0.4695  0.5000  0.9064  1
  Br  Br3  2  0.0236  0.5000  0.5368  1
]