data_TaMn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   133.62
_cell_angle_beta   133.62
_cell_angle_gamma   67.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2Hg
_chemical_formula_sum   'Ta1 Mn2 Hg1'
_cell_volume   62.07
_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
  Ta  Ta3  1  0.0  0.0  0.1  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.94  0.0  0.05  1.0
  Hg  Hg0  1  0.0  0.94  0.05  1.0

data_TaMn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   4.94
_cell_angle_alpha   113.19
_cell_angle_beta   113.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2Hg
_chemical_formula_sum   'Ta1 Mn2 Hg1'
_cell_volume   62.07
_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
  Ta  Ta0  1  0.1  0.1  0.1  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.05  0.11  0.11  1.0
  Hg  Hg3  1  0.11  0.05  0.11  1.0

Ta Mn Mn Hg
Ta Mn Mn Hg 0 2 - o o 0 3 o - o 0 1 o o o 1 2 - o o 1 3 o - o 