data_CuBiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   136.81
_cell_angle_beta   136.81
_cell_angle_gamma   62.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBiMo2
_chemical_formula_sum   'Cu1 Bi1 Mo2'
_cell_volume   68.72
_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
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.52  1.0
  Mo  Mo2  1  0.95  0.0  0.26  1.0
  Mo  Mo3  1  0.0  0.95  0.26  1.0

data_CuBiMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   121.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuBiMo2
_chemical_formula_sum   'Cu2 Bi2 Mo4'
_cell_volume   137.45
_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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.48  0.0  0.48  1.0
  Mo  Mo2  4  0.21  0.47  0.69  1.0

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