data_BaCa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   149.11
_cell_angle_beta   129.9
_cell_angle_gamma   60.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Mo
_chemical_formula_sum   'Ba1 Ca2 Mo1'
_cell_volume   146.49
_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  0.25  1.0
  Ca  Ca1  1  0.0  0.05  0.76  1.0
  Ca  Ca2  1  0.92  0.0  0.48  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_BaCa2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   6.11
_cell_length_c   7.21
_cell_angle_alpha   115.05
_cell_angle_beta   105.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Mo
_chemical_formula_sum   'Ba1 Ca2 Mo1'
_cell_volume   146.49
_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  0.25  1.0
  Ca  Ca1  1  0.0  0.48  0.56  1.0
  Ca  Ca2  1  0.95  0.71  0.71  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Ba Ca Ca Mo