data_Ca2AgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   137.34
_cell_angle_beta   137.34
_cell_angle_gamma   61.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgHg
_chemical_formula_sum   'Ca2 Ag1 Hg1'
_cell_volume   107.87
_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  Ca1  1  0.0  0.25  0.66  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.31  1.0
  Hg  Hg3  1  0.25  0.0  0.66  1.0

data_Ca2AgHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.19
_cell_angle_alpha   111.33
_cell_angle_beta   111.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgHg
_chemical_formula_sum   'Ca2 Ag1 Hg1'
_cell_volume   107.87
_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  0.0  1.0
  Ca  Ca1  1  0.4  0.66  0.4  1.0
  Ag  Ag2  1  0.31  0.31  0.31  1.0
  Hg  Hg3  1  0.66  0.4  0.4  1.0

Ca Ca Ag Hg
Ca Ca Ag Hg 0 2 o o o 0 3 o o o 1 2 o o o 2 3 o o o 