data_BaCu2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   126.73
_cell_angle_beta   112.64
_cell_angle_gamma   90.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Mo
_chemical_formula_sum   'Ba1 Cu2 Mo1'
_cell_volume   95.91
_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  0.62  1.0
  Cu  Cu1  1  0.31  0.0  0.33  1.0
  Cu  Cu2  1  0.0  0.86  0.29  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_BaCu2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   67.36
_cell_angle_beta   63.36
_cell_angle_gamma   63.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Mo
_chemical_formula_sum   'Ba1 Cu2 Mo1'
_cell_volume   95.91
_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  0.62  1.0
  Cu  Cu1  1  0.0  0.69  0.33  1.0
  Cu  Cu2  1  0.86  0.0  0.43  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Ba Cu Cu Mo