data_[Sr1Ca2Mg1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6921]
_cell_length_b [8.7544]
_cell_length_c [6.9189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrCa2MgBr8]
_chemical_formula_sum '[Sr1 Ca2 Mg1 Br8]'
_cell_volume [405.3312]
_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
[
  Sr  Sr0  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2384  0.5000  1.0
  Mg  Mg2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2191  0.2225  0.1689  1.0
  Br  Br4  2  0.2655  0.0000  0.6849  1.0
  Br  Br5  2  0.2843  0.5000  0.6590  1.0
]