data_BaCo2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   6.13
_cell_angle_alpha   105.51
_cell_angle_beta   105.51
_cell_angle_gamma   56.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Mo
_chemical_formula_sum   'Ba1 Co2 Mo1'
_cell_volume   85.53
_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  0.16  0.0  0.42  1.0
  Co  Co1  1  0.42  0.0  0.78  1.0
  Co  Co2  1  0.41  0.0  0.43  1.0
  Mo  Mo3  1  0.85  0.0  0.97  1.0

data_BaCo2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.2
_cell_length_c   6.13
_cell_angle_alpha   105.51
_cell_angle_beta   90.0
_cell_angle_gamma   118.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Mo
_chemical_formula_sum   'Ba1 Co2 Mo1'
_cell_volume   85.53
_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  0.84  0.58  1.0
  Co  Co1  1  0.0  0.58  0.22  1.0
  Co  Co2  1  0.0  0.59  0.57  1.0
  Mo  Mo3  1  0.0  0.15  0.03  1.0

Ba Co Co Mo
Ba Co Co Mo 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 