data_[Mg1Zr2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.2216]
_cell_length_b [5.2570]
_cell_length_c [5.4675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgZr2Br]
_chemical_formula_sum '[Mg1 Zr2 Br1]'
_cell_volume [92.3088]
_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
[
  Mg  Mg0  1  0.3654  0.5000  0.8116  1
  Zr  Zr1  1  0.7961  0.5000  0.2983  1
  Zr  Zr2  1  0.9582  0.0000  0.9499  1
  Br  Br3  1  0.8803  0.0000  0.4403  1
]