data_BaCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   147.32
_cell_angle_beta   121.21
_cell_angle_gamma   68.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuMo2
_chemical_formula_sum   'Ba1 Cu1 Mo2'
_cell_volume   93.23
_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  0.89  0.03  1.0
  Cu  Cu1  1  0.0  0.0  0.98  1.0
  Mo  Mo2  1  0.0  0.89  0.69  1.0
  Mo  Mo3  1  0.0  0.0  0.87  1.0

data_BaCuMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.79
_cell_length_c   5.89
_cell_angle_alpha   119.4
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuMo2
_chemical_formula_sum   'Ba1 Cu1 Mo2'
_cell_volume   93.23
_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  0.97  0.86  0.86  1.0
  Cu  Cu1  1  0.02  0.02  0.02  1.0
  Mo  Mo2  1  0.13  0.13  0.13  1.0
  Mo  Mo3  1  0.31  0.2  0.2  1.0

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