data_[Ca2Mg2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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_1/m]
_cell_length_a [14.1139]
_cell_length_b [4.0716]
_cell_length_c [18.2306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaMgBr4]
_chemical_formula_sum '[Ca2 Mg2 Br8]'
_cell_volume [1047.6459]
_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  0.3675  0.2500  0.4998  1
  Mg  Mg1  2  0.1176  0.7500  0.4997  1
  Br  Br2  2  0.0402  0.2500  0.5811  1
  Br  Br3  2  0.1919  0.2500  0.4163  1
  Br  Br4  2  0.2732  0.7500  0.5859  1
  Br  Br5  2  0.4588  0.7500  0.4114  1
]