data_Ba2ZrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   4.58
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   93.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrMo
_chemical_formula_sum   'Ba2 Zr1 Mo1'
_cell_volume   143.26
_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  0.83  0.29  0.48  1.0
  Ba  Ba1  1  0.39  0.0  0.97  1.0
  Zr  Zr3  1  0.54  0.0  0.04  1.0
  Mo  Mo2  1  0.39  0.29  0.38  1.0

data_Ba2ZrMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.58
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   93.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrMo
_chemical_formula_sum   'Ba2 Zr1 Mo1'
_cell_volume   143.26
_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  0.39  0.0  0.97  1.0
  Ba  Ba1  1  0.83  0.29  0.48  1.0
  Zr  Zr2  1  0.54  0.0  0.04  1.0
  Mo  Mo3  1  0.39  0.29  0.38  1.0

Ba Ba Zr Mo