data_Ca2MnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   3.56
_cell_angle_alpha   90.73
_cell_angle_beta   90.73
_cell_angle_gamma   93.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnHg
_chemical_formula_sum   'Ca2 Mn1 Hg1'
_cell_volume   97.2
_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  0.76  0.91  0.78  1.0
  Ca  Ca1  1  0.76  0.09  0.78  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.58  0.0  0.0  1.0

data_Ca2MnHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   93.55
_cell_angle_beta   90.73
_cell_angle_gamma   90.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnHg
_chemical_formula_sum   'Ca2 Mn1 Hg1'
_cell_volume   97.2
_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  0.78  0.76  0.09  1.0
  Ca  Ca1  1  0.78  0.76  0.91  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.58  0.0  1.0

Ca Ca Mn Hg