data_Ca2TaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   144.78
_cell_angle_beta   138.22
_cell_angle_gamma   55.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaMo
_chemical_formula_sum   'Ca2 Ta1 Mo1'
_cell_volume   87.81
_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
  Ca  Ca0  1  0.0  0.19  0.89  1.0
  Ca  Ca1  1  0.85  0.0  0.53  1.0
  Ta  Ta3  1  0.0  0.0  0.42  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Ca2TaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.37
_cell_length_c   6.13
_cell_angle_alpha   110.89
_cell_angle_beta   107.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaMo
_chemical_formula_sum   'Ca2 Ta1 Mo1'
_cell_volume   87.81
_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
  Ca  Ca0  1  0.11  0.3  0.3  1.0
  Ca  Ca1  1  0.33  0.47  0.33  1.0
  Ta  Ta2  1  0.58  0.58  0.58  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Ca Ca Ta Mo