data_Ba2CaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   6.28
_cell_angle_alpha   114.63
_cell_angle_beta   114.63
_cell_angle_gamma   31.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaMo
_chemical_formula_sum   'Ba2 Ca1 Mo1'
_cell_volume   161.95
_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  0.62  0.0  0.28  1.0
  Ba  Ba1  1  0.53  0.0  0.25  1.0
  Ca  Ca2  1  0.16  0.0  0.48  1.0
  Mo  Mo3  1  0.17  0.0  0.49  1.0

data_Ba2CaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   6.28
_cell_length_c   7.45
_cell_angle_alpha   114.63
_cell_angle_beta   105.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaMo
_chemical_formula_sum   'Ba2 Ca1 Mo1'
_cell_volume   161.95
_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  0.25  0.53  1.0
  Ba  Ba1  1  0.0  0.28  0.62  1.0
  Ca  Ca2  1  0.0  0.48  0.16  1.0
  Mo  Mo3  1  0.0  0.49  0.17  1.0

Ba Ba Ca Mo