data_BaTaMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   139.16
_cell_angle_beta   139.16
_cell_angle_gamma   59.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaMo2
_chemical_formula_sum   'Ba1 Ta1 Mo2'
_cell_volume   81.83
_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  0.0  0.03  1.0
  Ta  Ta3  1  0.02  0.0  0.51  1.0
  Mo  Mo1  1  0.0  0.02  0.51  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_BaTaMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   119.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTaMo2
_chemical_formula_sum   'Ba2 Ta2 Mo4'
_cell_volume   163.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.97  1.0
  Ta  Ta1  2  0.01  0.0  0.5  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.01  0.0  0.5  1.0

Ba Ta Mo Mo