data_BaCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuMo2
_chemical_formula_sum   'Ba1 Cu1 Mo2'
_cell_volume   78.91
_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  0.65  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.04  0.0  0.69  1.0
  Mo  Mo3  1  0.04  0.0  0.61  1.0

data_BaCuMo2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaCuMo2
_chemical_formula_sum   'Ba1 Cu1 Mo2'
_cell_volume   78.92
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.65  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.04  0.0  0.61  1.0
  Mo  Mo3  1  0.04  0.0  0.69  1.0

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