data_GaTcMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   2.75
_cell_angle_alpha   98.27
_cell_angle_beta   98.27
_cell_angle_gamma   117.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTcMo2
_chemical_formula_sum   'Ga1 Tc1 Mo2'
_cell_volume   61.31
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.65  0.0  0.0  1.0
  Mo  Mo1  1  0.94  0.19  0.32  1.0
  Mo  Mo2  1  0.94  0.81  0.32  1.0

data_GaTcMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   117.63
_cell_angle_beta   98.27
_cell_angle_gamma   98.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTcMo2
_chemical_formula_sum   'Ga1 Tc1 Mo2'
_cell_volume   61.31
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.65  0.0  1.0
  Mo  Mo2  1  0.32  0.94  0.81  1.0
  Mo  Mo3  1  0.32  0.94  0.19  1.0

Ga Tc Mo Mo
Ga Tc Mo Mo 0 2 - o o 0 3 - - o 1 2 o o o 