data_CaTlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlHg2
_chemical_formula_sum   'Ca1 Tl1 Hg2'
_cell_volume   110.85
_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  0.29  1.0
  Tl  Tl3  1  0.01  0.01  0.32  1.0
  Hg  Hg1  1  0.01  0.01  0.04  1.0
  Hg  Hg2  1  0.0  0.0  0.69  1.0

data_CaTlHg2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   CaTlHg2
_chemical_formula_sum   'Ca1 Tl1 Hg2'
_cell_volume   110.85
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.29  1.0
  Tl  Tl1  1  0.0  0.0  0.32  1.0
  Hg  Hg2  1  0.0  0.0  0.04  1.0
  Hg  Hg3  1  0.0  0.0  0.69  1.0

Ca Tl Hg Hg
Ca Tl Hg Hg 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o - 