data_MgZr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   150.11
_cell_angle_beta   127.14
_cell_angle_gamma   61.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Br
_chemical_formula_sum   'Mg1 Zr2 Br1'
_cell_volume   92.36
_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  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.75  0.41  1.0
  Zr  Zr3  1  0.59  0.0  0.88  1.0
  Br  Br0  1  0.0  0.0  0.29  1.0

data_MgZr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.49
_cell_length_c   6.17
_cell_angle_alpha   116.43
_cell_angle_beta   104.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Br
_chemical_formula_sum   'Mg1 Zr2 Br1'
_cell_volume   92.36
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.59  0.34  0.34  1.0
  Zr  Zr2  1  0.71  0.12  0.71  1.0
  Br  Br3  1  0.71  0.71  0.71  1.0

Mg Zr Zr Br
Mg Zr Zr Br 0 3 o o o 0 1 o - - 0 1 o o o 0 2 - o - 1 3 o + o 2 3 + o + 