data_CaTcMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   146.08
_cell_angle_beta   126.64
_cell_angle_gamma   64.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcMo2
_chemical_formula_sum   'Ca1 Tc1 Mo2'
_cell_volume   70.79
_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  0.0  0.86  1.0
  Tc  Tc3  1  0.58  0.0  0.39  1.0
  Mo  Mo1  1  0.58  0.0  0.2  1.0
  Mo  Mo2  1  0.0  0.0  0.3  1.0

data_CaTcMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.87
_cell_length_c   5.43
_cell_angle_alpha   116.68
_cell_angle_beta   106.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcMo2
_chemical_formula_sum   'Ca1 Tc1 Mo2'
_cell_volume   70.79
_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  0.14  0.14  0.14  1.0
  Tc  Tc1  1  0.19  0.61  0.19  1.0
  Mo  Mo2  1  0.38  0.8  0.38  1.0
  Mo  Mo3  1  0.7  0.7  0.7  1.0

Ca Tc Mo Mo