data_[Mg2Ta2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ta  1.5000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9835]
_cell_length_b [3.2181]
_cell_length_c [7.9902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgTaBr2]
_chemical_formula_sum '[Mg2 Ta2 Br4]'
_cell_volume [260.1408]
_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
[
  Mg  Mg0  2  0.4237  0.0000  0.3511  1
  Ta  Ta1  2  0.2038  0.5000  0.3843  1
  Br  Br2  2  0.1143  0.0000  0.0996  1
  Br  Br3  2  0.2582  0.0000  0.6650  1
]