data_Ba2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   5.69
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   99.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgZr
_chemical_formula_sum   'Ba2 Mg1 Zr1'
_cell_volume   147.9
_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  0.53  0.0  0.59  1.0
  Ba  Ba1  1  0.57  0.85  0.13  1.0
  Mg  Mg2  1  0.77  0.0  0.61  1.0
  Zr  Zr3  1  0.6  0.85  0.19  1.0

data_Ba2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.69
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   99.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgZr
_chemical_formula_sum   'Ba2 Mg1 Zr1'
_cell_volume   147.9
_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  0.53  0.0  0.59  1.0
  Ba  Ba1  1  0.57  0.85  0.13  1.0
  Mg  Mg2  1  0.77  0.0  0.61  1.0
  Zr  Zr3  1  0.6  0.85  0.19  1.0

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