data_BaMg2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   5.13
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   101.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Zr
_chemical_formula_sum   'Ba1 Mg2 Zr1'
_cell_volume   117.88
_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
  Ba  Ba0  1  0.68  0.56  0.32  1.0
  Mg  Mg1  1  0.79  0.0  0.25  1.0
  Mg  Mg2  1  0.64  0.56  0.89  1.0
  Zr  Zr3  1  0.08  0.0  0.91  1.0

data_BaMg2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.13
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   101.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Zr
_chemical_formula_sum   'Ba1 Mg2 Zr1'
_cell_volume   117.88
_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
  Ba  Ba0  1  0.68  0.56  0.32  1.0
  Mg  Mg1  1  0.64  0.56  0.89  1.0
  Mg  Mg2  1  0.79  0.0  0.25  1.0
  Zr  Zr3  1  0.08  0.0  0.91  1.0

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