data_Ca2CoTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   146.3
_cell_angle_beta   138.36
_cell_angle_gamma   54.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoTe
_chemical_formula_sum   'Ca2 Co1 Te1'
_cell_volume   100.65
_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  0.5  1.0
  Ca  Ca1  1  0.88  0.0  0.23  1.0
  Co  Co2  1  0.0  0.0  0.15  1.0
  Te  Te3  1  0.0  0.31  0.23  1.0

data_Ca2CoTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.62
_cell_length_c   6.5
_cell_angle_alpha   110.82
_cell_angle_beta   106.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoTe
_chemical_formula_sum   'Ca2 Co1 Te1'
_cell_volume   100.65
_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  0.5  0.5  0.5  1.0
  Ca  Ca1  1  0.66  0.77  0.66  1.0
  Co  Co2  1  0.85  0.85  0.85  1.0
  Te  Te3  1  0.77  0.08  0.08  1.0

Ca Ca Co Te
Ca Ca Co Te 0 1 - o o 1 2 + o o 2 3 o o o 