data_Ca2TcMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   144.74
_cell_angle_beta   125.78
_cell_angle_gamma   66.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcMo
_chemical_formula_sum   'Ca2 Tc1 Mo1'
_cell_volume   96.94
_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  0.69  1.0
  Ca  Ca1  1  0.8  0.0  0.66  1.0
  Tc  Tc3  1  0.0  0.71  0.05  1.0
  Mo  Mo2  1  0.0  0.0  0.5  1.0

data_Ca2TcMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.42
_cell_length_c   5.94
_cell_angle_alpha   117.11
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcMo
_chemical_formula_sum   'Ca2 Tc1 Mo1'
_cell_volume   96.94
_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  0.66  0.86  1.0
  Ca  Ca1  1  0.0  0.69  0.69  1.0
  Tc  Tc2  1  0.29  0.34  0.34  1.0
  Mo  Mo3  1  0.0  0.5  0.5  1.0

Ca Ca Tc Mo