data_Ca2TcAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   45.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcAs
_chemical_formula_sum   'Ca2 Tc1 As1'
_cell_volume   100.6
_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  0.06  0.0  0.18  1.0
  Ca  Ca2  1  0.0  0.0  0.28  1.0
  Tc  Tc3  1  0.06  0.0  0.73  1.0
  As  As0  1  0.0  0.0  0.49  1.0

data_Ca2TcAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.5
_cell_length_c   5.87
_cell_angle_alpha   112.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcAs
_chemical_formula_sum   'Ca2 Tc1 As1'
_cell_volume   100.6
_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  0.28  0.28  1.0
  Ca  Ca1  1  0.94  0.18  0.18  1.0
  Tc  Tc2  1  0.94  0.73  0.73  1.0
  As  As3  1  0.0  0.49  0.49  1.0

Ca Ca Tc As