data_MgTa2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Co
_chemical_formula_sum   'Mg1 Ta2 Co1'
_cell_volume   67.0
_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
  Mg  Mg1  1  0.0  0.0  0.64  1.0
  Ta  Ta2  1  0.45  0.45  0.08  1.0
  Ta  Ta3  1  0.0  0.0  0.34  1.0
  Co  Co0  1  0.45  0.45  0.85  1.0

data_MgTa2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTa2Co
_chemical_formula_sum   'Mg2 Ta4 Co2'
_cell_volume   133.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  2  0.0  0.0  0.64  1.0
  Ta  Ta1  2  0.0  0.0  0.34  1.0
  Ta  Ta2  2  0.45  0.0  0.08  1.0
  Co  Co3  2  0.45  0.0  0.85  1.0

Mg Ta Ta Co
Mg Ta Ta Co 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 + o o 0 0 o + o 0 2 o o o 1 3 o o - 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 2 2 + o o 2 2 o + o 