data_Ba2TeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   8.91
_cell_angle_alpha   104.69
_cell_angle_beta   104.69
_cell_angle_gamma   58.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TeMo
_chemical_formula_sum   'Ba2 Te1 Mo1'
_cell_volume   171.1
_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  0.17  0.0  0.32  1.0
  Ba  Ba1  1  0.72  0.0  0.2  1.0
  Te  Te3  1  0.95  0.0  0.26  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Ba2TeMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   4.86
_cell_length_c   8.91
_cell_angle_alpha   104.69
_cell_angle_beta   90.0
_cell_angle_gamma   119.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TeMo
_chemical_formula_sum   'Ba2 Te1 Mo1'
_cell_volume   171.1
_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  0.0  0.28  0.8  1.0
  Ba  Ba1  1  0.0  0.83  0.68  1.0
  Te  Te2  1  0.0  0.05  0.74  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Ba Ba Te Mo
Ba Ba Te Mo 0 2 - o o 0 3 o o o 1 2 o o o 1 3 + o o 2 3 + o o 