data_CaMgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81
_cell_length_b   7.81
_cell_length_c   7.81
_cell_angle_alpha   150.05
_cell_angle_beta   149.53
_cell_angle_gamma   43.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgTe2
_chemical_formula_sum   'Ca1 Mg1 Te2'
_cell_volume   120.24
_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  0.05  0.63  1.0
  Mg  Mg1  1  0.0  0.0  0.54  1.0
  Te  Te2  1  0.0  0.05  0.52  1.0
  Te  Te3  1  0.0  0.0  0.09  1.0

data_CaMgTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.1
_cell_length_c   7.81
_cell_angle_alpha   105.23
_cell_angle_beta   104.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgTe2
_chemical_formula_sum   'Ca1 Mg1 Te2'
_cell_volume   120.24
_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  0.37  0.42  0.42  1.0
  Mg  Mg1  1  0.46  0.46  0.46  1.0
  Te  Te2  1  0.48  0.53  0.53  1.0
  Te  Te3  1  0.91  0.91  0.91  1.0

Ca Mg Te Te
Ca Mg Te Te 0 1 o o o 0 3 o o + 0 3 o o o 1 2 o o o 1 3 o o + 1 3 o o o 2 3 o o o 2 3 o + + 3 3 + o + 3 3 o + + 